GENERAL INFO

Title: 000092976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1
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: -653.055021235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3178 0.1064 -0.8540 1.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1610 -84.8503 -89.7129 -2.0842 1.2084 -1.3917

JOB |

Energies

Energy Value Units
SCF Done: -653.054921556 Eh
Zero-point correction 0.217568 Eh
Thermal correction to Energy 0.231517 Eh
Thermal correction to Enthalpy 0.232461 Eh
Thermal correction to Gibbs Free Energy 0.175672 Eh
Sum of electronic and zero-point Energies -652.837354 Eh
Sum of electronic and thermal Energies -652.823405 Eh
Sum of electronic and thermal Enthalpies -652.822461 Eh
Sum of electronic and thermal Free Energies -652.879249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 -0.0101 -0.7487 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9220 -85.2797 -89.5158 -2.0842 1.0358 -1.7100

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