GENERAL INFO

Title: 000140897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73777
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: -577.031607895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7170 -0.6127 -1.1153 1.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9528 -81.6009 -80.7017 2.3200 -5.3819 -2.6873

JOB |

Energies

Energy Value Units
SCF Done: -577.031607772 Eh
Zero-point correction 0.209675 Eh
Thermal correction to Energy 0.221390 Eh
Thermal correction to Enthalpy 0.222335 Eh
Thermal correction to Gibbs Free Energy 0.170121 Eh
Sum of electronic and zero-point Energies -576.821933 Eh
Sum of electronic and thermal Energies -576.810217 Eh
Sum of electronic and thermal Enthalpies -576.809273 Eh
Sum of electronic and thermal Free Energies -576.861487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5917 1.3192 -0.2065 1.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2854 -81.7801 -80.2138 5.4431 3.0262 2.1851

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