GENERAL INFO

Title: 000293028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O2
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: -689.055697774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5449 2.3533 0.0012 4.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7809 -80.4024 -96.3664 -2.7957 -0.0071 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -689.055719389 Eh
Zero-point correction 0.197561 Eh
Thermal correction to Energy 0.209938 Eh
Thermal correction to Enthalpy 0.210882 Eh
Thermal correction to Gibbs Free Energy 0.158654 Eh
Sum of electronic and zero-point Energies -688.858158 Eh
Sum of electronic and thermal Energies -688.845781 Eh
Sum of electronic and thermal Enthalpies -688.844837 Eh
Sum of electronic and thermal Free Energies -688.897065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4904 2.4338 -0.0012 4.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1566 -80.7073 -96.3665 3.2090 -0.0070 -0.0006

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