GENERAL INFO

Title: 000014585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -689.022132410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0005 3.5239 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7940 -104.5090 -96.4731 -19.6648 -0.0001 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -689.022161456 Eh
Zero-point correction 0.195716 Eh
Thermal correction to Energy 0.208930 Eh
Thermal correction to Enthalpy 0.209875 Eh
Thermal correction to Gibbs Free Energy 0.155069 Eh
Sum of electronic and zero-point Energies -688.826446 Eh
Sum of electronic and thermal Energies -688.813231 Eh
Sum of electronic and thermal Enthalpies -688.812287 Eh
Sum of electronic and thermal Free Energies -688.867093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -3.5239 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3876 -98.9153 -96.7132 21.8382 0.0003 -0.0005

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