GENERAL INFO

Title: 000179424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -804.442714104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1224 3.3278 0.0003 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7261 -90.3200 -113.7095 -17.4378 -0.0023 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -804.442716315 Eh
Zero-point correction 0.238884 Eh
Thermal correction to Energy 0.253199 Eh
Thermal correction to Enthalpy 0.254143 Eh
Thermal correction to Gibbs Free Energy 0.197863 Eh
Sum of electronic and zero-point Energies -804.203832 Eh
Sum of electronic and thermal Energies -804.189518 Eh
Sum of electronic and thermal Enthalpies -804.188573 Eh
Sum of electronic and thermal Free Energies -804.244853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1396 3.3116 0.0003 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6798 -90.4850 -113.7096 -17.3081 -0.0020 -0.0016

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