GENERAL INFO

Title: 000239419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -766.381224428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8508 -1.6710 0.0950 1.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1115 -99.9389 -109.6048 -0.4003 1.2557 -0.2559

JOB |

Energies

Energy Value Units
SCF Done: -766.381158031 Eh
Zero-point correction 0.231529 Eh
Thermal correction to Energy 0.246012 Eh
Thermal correction to Enthalpy 0.246956 Eh
Thermal correction to Gibbs Free Energy 0.189370 Eh
Sum of electronic and zero-point Energies -766.149629 Eh
Sum of electronic and thermal Energies -766.135146 Eh
Sum of electronic and thermal Enthalpies -766.134202 Eh
Sum of electronic and thermal Free Energies -766.191788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3796 1.8383 0.0147 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7635 -98.0016 -109.6616 -5.2507 -0.0349 -0.0216

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