GENERAL INFO

Title: 000092853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -767.517503505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0394 2.2119 -0.2691 2.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8102 -104.8624 -111.9383 -6.6749 1.8489 -0.8466

JOB |

Energies

Energy Value Units
SCF Done: -767.517490996 Eh
Zero-point correction 0.252070 Eh
Thermal correction to Energy 0.268066 Eh
Thermal correction to Enthalpy 0.269011 Eh
Thermal correction to Gibbs Free Energy 0.206052 Eh
Sum of electronic and zero-point Energies -767.265421 Eh
Sum of electronic and thermal Energies -767.249425 Eh
Sum of electronic and thermal Enthalpies -767.248480 Eh
Sum of electronic and thermal Free Energies -767.311439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0384 -2.2287 0.0090 2.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0313 -104.8165 -112.0551 -7.1134 -0.0851 -0.0221

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