GENERAL INFO

Title: 000007652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4224
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: -767.533922562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7461 2.2242 -0.0079 2.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3719 -105.2918 -102.7777 1.7005 -0.0624 0.0406

JOB |

Energies

Energy Value Units
SCF Done: -767.533923920 Eh
Zero-point correction 0.252392 Eh
Thermal correction to Energy 0.267326 Eh
Thermal correction to Enthalpy 0.268270 Eh
Thermal correction to Gibbs Free Energy 0.207164 Eh
Sum of electronic and zero-point Energies -767.281532 Eh
Sum of electronic and thermal Energies -767.266598 Eh
Sum of electronic and thermal Enthalpies -767.265654 Eh
Sum of electronic and thermal Free Energies -767.326760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7518 -2.2223 -0.0008 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3350 -105.2533 -102.7776 -1.7000 0.0021 0.0070

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