GENERAL INFO

Title: /32 32_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474593
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BF3N2O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.67979612 Eh

Spin

S^2

S**2 before annihilation = 0.7644

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9893 2.6721 0.8946 5.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1633 -125.2761 -123.6516 6.1942 0.1270 -4.1591

JOB |

Energies

Energy Value Units
SCF Done: -1125.67979612 Eh
Zero-point correction 0.281690 Eh
Thermal correction to Energy 0.303112 Eh
Thermal correction to Enthalpy 0.304056 Eh
Thermal correction to Gibbs Free Energy 0.227908 Eh
Sum of electronic and zero-point Energies -1125.398106 Eh
Sum of electronic and thermal Energies -1125.376684 Eh
Sum of electronic and thermal Enthalpies -1125.375740 Eh
Sum of electronic and thermal Free Energies -1125.451888 Eh

Spin

S^2

S**2 before annihilation = 0.7644

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9893 2.6721 0.8946 5.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1632 -125.2761 -123.6516 6.1942 0.1270 -4.1591

JOB |

Energies

Energy Value Units
SCF Done: -1126.94246494 Eh

Energy Value Units
HF -1126.9424649 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8172 2.6320 0.8376 5.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8199 -125.8376 -124.4780 6.6166 0.3260 -4.4313

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