GENERAL INFO

Title: 000069193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42551
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: -690.246841032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6195 0.4974 -1.3880 1.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5509 -97.3705 -87.8194 -0.9838 1.3028 -3.9458

JOB |

Energies

Energy Value Units
SCF Done: -690.246892021 Eh
Zero-point correction 0.218518 Eh
Thermal correction to Energy 0.232477 Eh
Thermal correction to Enthalpy 0.233422 Eh
Thermal correction to Gibbs Free Energy 0.175259 Eh
Sum of electronic and zero-point Energies -690.028374 Eh
Sum of electronic and thermal Energies -690.014415 Eh
Sum of electronic and thermal Enthalpies -690.013470 Eh
Sum of electronic and thermal Free Energies -690.071633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6391 1.4661 0.0266 1.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4484 -86.2446 -98.8027 1.4354 -0.1624 -0.0224

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