GENERAL INFO

Title: 000119125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -576.992856837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8054 -1.4698 0.8752 2.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3156 -75.2929 -84.0823 -9.0361 0.0823 -0.0952

JOB |

Energies

Energy Value Units
SCF Done: -576.992838547 Eh
Zero-point correction 0.210114 Eh
Thermal correction to Energy 0.221463 Eh
Thermal correction to Enthalpy 0.222407 Eh
Thermal correction to Gibbs Free Energy 0.171915 Eh
Sum of electronic and zero-point Energies -576.782725 Eh
Sum of electronic and thermal Energies -576.771376 Eh
Sum of electronic and thermal Enthalpies -576.770431 Eh
Sum of electronic and thermal Free Energies -576.820923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8948 1.3170 0.9279 2.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9021 -74.3113 -84.0454 -8.2238 -0.4128 0.7042

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