GENERAL INFO

Title: 000232071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139465
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: -653.341047387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1199 1.4804 -0.0090 4.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5549 -84.1978 -90.4251 7.6819 0.0823 0.0462

JOB |

Energies

Energy Value Units
SCF Done: -653.341033705 Eh
Zero-point correction 0.230463 Eh
Thermal correction to Energy 0.246890 Eh
Thermal correction to Enthalpy 0.247834 Eh
Thermal correction to Gibbs Free Energy 0.185170 Eh
Sum of electronic and zero-point Energies -653.110571 Eh
Sum of electronic and thermal Energies -653.094144 Eh
Sum of electronic and thermal Enthalpies -653.093200 Eh
Sum of electronic and thermal Free Energies -653.155864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1507 -1.3915 0.0050 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0640 -83.9592 -90.4257 7.8779 -0.0100 0.0209

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