GENERAL INFO

Title: 000275626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O2
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: -653.351252247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0317 1.0073 -0.4950 1.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8339 -87.3280 -90.8320 10.7381 -4.1147 -1.1015

JOB |

Energies

Energy Value Units
SCF Done: -653.351328899 Eh
Zero-point correction 0.235876 Eh
Thermal correction to Energy 0.249423 Eh
Thermal correction to Enthalpy 0.250367 Eh
Thermal correction to Gibbs Free Energy 0.195174 Eh
Sum of electronic and zero-point Energies -653.115453 Eh
Sum of electronic and thermal Energies -653.101906 Eh
Sum of electronic and thermal Enthalpies -653.100962 Eh
Sum of electronic and thermal Free Energies -653.156155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1053 1.1177 0.0008 1.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3999 -85.2533 -91.0530 -12.6830 0.6095 -0.4012

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