GENERAL INFO

Title: 000094240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61894
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: -728.278131549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1889 4.8669 0.6266 5.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6616 -89.1356 -105.7449 10.8341 1.5188 2.0720

JOB |

Energies

Energy Value Units
SCF Done: -728.278116041 Eh
Zero-point correction 0.224161 Eh
Thermal correction to Energy 0.238660 Eh
Thermal correction to Enthalpy 0.239604 Eh
Thermal correction to Gibbs Free Energy 0.180138 Eh
Sum of electronic and zero-point Energies -728.053955 Eh
Sum of electronic and thermal Energies -728.039456 Eh
Sum of electronic and thermal Enthalpies -728.038512 Eh
Sum of electronic and thermal Free Energies -728.097978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1545 -4.9154 0.0114 5.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3692 -89.2656 -105.9989 -10.6065 0.0286 0.0050

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