GENERAL INFO

Title: 000290082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.547630323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8949 4.0747 0.4512 4.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9448 -94.1965 -93.1423 -4.3798 -1.0196 1.0486

JOB |

Energies

Energy Value Units
SCF Done: -728.547594336 Eh
Zero-point correction 0.240508 Eh
Thermal correction to Energy 0.254900 Eh
Thermal correction to Enthalpy 0.255844 Eh
Thermal correction to Gibbs Free Energy 0.198459 Eh
Sum of electronic and zero-point Energies -728.307086 Eh
Sum of electronic and thermal Energies -728.292694 Eh
Sum of electronic and thermal Enthalpies -728.291750 Eh
Sum of electronic and thermal Free Energies -728.349135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8083 -4.0816 0.6846 4.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2864 -94.7534 -93.0848 -3.8509 1.1887 -0.8435

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