GENERAL INFO

Title: 000011962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6778
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: -690.246473319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1504 0.7175 1.8586 1.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0996 -97.5477 -89.0069 -0.0680 -1.2507 3.4947

JOB |

Energies

Energy Value Units
SCF Done: -690.246432195 Eh
Zero-point correction 0.218261 Eh
Thermal correction to Energy 0.231411 Eh
Thermal correction to Enthalpy 0.232355 Eh
Thermal correction to Gibbs Free Energy 0.176477 Eh
Sum of electronic and zero-point Energies -690.028171 Eh
Sum of electronic and thermal Energies -690.015021 Eh
Sum of electronic and thermal Enthalpies -690.014077 Eh
Sum of electronic and thermal Free Energies -690.069955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1419 1.9920 0.0578 1.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0970 -87.4184 -98.7974 1.3923 -0.3161 0.0137

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