GENERAL INFO

Title: 000279699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175208
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: -653.377763534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2553 1.8826 0.2358 1.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2449 -86.4622 -83.2609 4.4272 2.2115 3.0893

JOB |

Energies

Energy Value Units
SCF Done: -653.377788326 Eh
Zero-point correction 0.235917 Eh
Thermal correction to Energy 0.249313 Eh
Thermal correction to Enthalpy 0.250258 Eh
Thermal correction to Gibbs Free Energy 0.194984 Eh
Sum of electronic and zero-point Energies -653.141871 Eh
Sum of electronic and thermal Energies -653.128475 Eh
Sum of electronic and thermal Enthalpies -653.127531 Eh
Sum of electronic and thermal Free Energies -653.182804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1168 -1.9063 0.1324 1.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4149 -85.8106 -84.6632 -4.6603 -1.5670 3.2407

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