GENERAL INFO

Title: 000251666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.447070806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2472 -2.5274 -0.6824 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7732 -99.1976 -105.0264 -1.3483 14.6559 0.3329

JOB |

Energies

Energy Value Units
SCF Done: -767.447080566 Eh
Zero-point correction 0.252033 Eh
Thermal correction to Energy 0.267065 Eh
Thermal correction to Enthalpy 0.268009 Eh
Thermal correction to Gibbs Free Energy 0.207325 Eh
Sum of electronic and zero-point Energies -767.195048 Eh
Sum of electronic and thermal Energies -767.180015 Eh
Sum of electronic and thermal Enthalpies -767.179071 Eh
Sum of electronic and thermal Free Energies -767.239756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 2.5475 -0.6153 2.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9785 -99.2415 -108.7600 -1.1364 -13.8564 -0.9980

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