GENERAL INFO

Title: bcb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472118
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C16H15NO
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -747.275899466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7225 -1.1095 1.0839 1.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7350 -100.9733 -102.4120 -1.7040 -2.1913 1.4363

JOB |

Energies

Energy Value Units
SCF Done: -747.275899466 Eh
Zero-point correction 0.272483 Eh
Thermal correction to Energy 0.287060 Eh
Thermal correction to Enthalpy 0.288004 Eh
Thermal correction to Gibbs Free Energy 0.229774 Eh
Sum of electronic and zero-point Energies -747.003417 Eh
Sum of electronic and thermal Energies -746.988839 Eh
Sum of electronic and thermal Enthalpies -746.987895 Eh
Sum of electronic and thermal Free Energies -747.046126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7225 -1.1095 1.0839 1.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7351 -100.9734 -102.4121 -1.7040 -2.1913 1.4363

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