GENERAL INFO

Title: 000290623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182488
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: -653.400810914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2176 5.2889 -1.5556 5.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3510 -97.3369 -88.4991 -0.3727 -1.1490 2.0717

JOB |

Energies

Energy Value Units
SCF Done: -653.400813190 Eh
Zero-point correction 0.239682 Eh
Thermal correction to Energy 0.251475 Eh
Thermal correction to Enthalpy 0.252419 Eh
Thermal correction to Gibbs Free Energy 0.202039 Eh
Sum of electronic and zero-point Energies -653.161131 Eh
Sum of electronic and thermal Energies -653.149339 Eh
Sum of electronic and thermal Enthalpies -653.148394 Eh
Sum of electronic and thermal Free Energies -653.198774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2580 -5.2823 1.5719 5.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4153 -97.4369 -88.4965 1.1621 0.9276 2.0921

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