GENERAL INFO

Title: 000254516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157250
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: -653.362911889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8725 -2.6896 0.3418 3.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4237 -82.6457 -93.5571 -13.0002 2.1898 -1.8246

JOB |

Energies

Energy Value Units
SCF Done: -653.362852834 Eh
Zero-point correction 0.236480 Eh
Thermal correction to Energy 0.250177 Eh
Thermal correction to Enthalpy 0.251121 Eh
Thermal correction to Gibbs Free Energy 0.194811 Eh
Sum of electronic and zero-point Energies -653.126373 Eh
Sum of electronic and thermal Energies -653.112676 Eh
Sum of electronic and thermal Enthalpies -653.111732 Eh
Sum of electronic and thermal Free Energies -653.168041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9900 2.6260 0.0005 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1627 -83.2127 -93.8442 -11.9917 0.0511 0.0089

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