GENERAL INFO

Title: /74 74_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475611
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H11BN3
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: -462.055541232 Eh

Spin

S^2

S**2 before annihilation = 0.7809

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1378 -0.0009 -0.0007 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9123 -57.5604 -68.4984 0.0023 0.0013 -1.9539

JOB |

Energies

Energy Value Units
SCF Done: -462.055541232 Eh
Zero-point correction 0.185427 Eh
Thermal correction to Energy 0.195097 Eh
Thermal correction to Enthalpy 0.196041 Eh
Thermal correction to Gibbs Free Energy 0.149568 Eh
Sum of electronic and zero-point Energies -461.870114 Eh
Sum of electronic and thermal Energies -461.860444 Eh
Sum of electronic and thermal Enthalpies -461.859500 Eh
Sum of electronic and thermal Free Energies -461.905974 Eh

Spin

S^2

S**2 before annihilation = 0.7809

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1378 -0.0009 -0.0007 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9123 -57.5604 -68.4984 0.0023 0.0013 -1.9539

JOB |

Energies

Energy Value Units
SCF Done: -462.553229652 Eh

Energy Value Units
HF -462.5532297 Eh

Spin

S^2

S**2 before annihilation = 0.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0667 -0.0009 -0.0007 2.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1254 -58.1670 -69.2743 0.0023 0.0013 -1.9362

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