GENERAL INFO

Title: 000089340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 2
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: -728.277641186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4695 4.8018 -0.4904 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7988 -88.9951 -105.6949 3.2466 -0.7508 -1.9132

JOB |

Energies

Energy Value Units
SCF Done: -728.277645325 Eh
Zero-point correction 0.224135 Eh
Thermal correction to Energy 0.238636 Eh
Thermal correction to Enthalpy 0.239580 Eh
Thermal correction to Gibbs Free Energy 0.179938 Eh
Sum of electronic and zero-point Energies -728.053511 Eh
Sum of electronic and thermal Energies -728.039009 Eh
Sum of electronic and thermal Enthalpies -728.038065 Eh
Sum of electronic and thermal Free Energies -728.097707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4905 -4.8195 0.1013 5.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9629 -89.0129 -105.9241 2.9171 0.1047 0.0469

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