GENERAL INFO

Title: 000146498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -690.221465979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 -0.7875 0.4770 0.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4151 -79.6621 -101.5477 -1.9394 -4.7024 -4.1860

JOB |

Energies

Energy Value Units
SCF Done: -690.221464856 Eh
Zero-point correction 0.220268 Eh
Thermal correction to Energy 0.233156 Eh
Thermal correction to Enthalpy 0.234100 Eh
Thermal correction to Gibbs Free Energy 0.181337 Eh
Sum of electronic and zero-point Energies -690.001197 Eh
Sum of electronic and thermal Energies -689.988309 Eh
Sum of electronic and thermal Enthalpies -689.987365 Eh
Sum of electronic and thermal Free Energies -690.040128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3117 0.7847 0.4707 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6434 -79.3225 -101.5100 -1.7161 5.1802 3.7008

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