GENERAL INFO

Title: /62 62_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475314
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BNO2
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: -734.927987053 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6204 -0.5459 -0.3221 4.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8748 -96.7930 -103.7135 2.5888 5.1202 -2.5467

JOB |

Energies

Energy Value Units
SCF Done: -734.927987053 Eh
Zero-point correction 0.284729 Eh
Thermal correction to Energy 0.300030 Eh
Thermal correction to Enthalpy 0.300974 Eh
Thermal correction to Gibbs Free Energy 0.240880 Eh
Sum of electronic and zero-point Energies -734.643258 Eh
Sum of electronic and thermal Energies -734.627957 Eh
Sum of electronic and thermal Enthalpies -734.627013 Eh
Sum of electronic and thermal Free Energies -734.687107 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6204 -0.5459 -0.3221 4.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8748 -96.7930 -103.7135 2.5888 5.1202 -2.5467

JOB |

Energies

Energy Value Units
SCF Done: -735.722024362 Eh

Energy Value Units
HF -735.7220244 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6792 -0.3453 -0.2180 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2772 -97.0818 -104.2689 3.1686 5.1704 -2.5736

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