GENERAL INFO

Title: 000061402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2
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: -654.559800408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3054 2.8337 0.9041 2.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1025 -96.1650 -83.0331 2.7366 4.4575 -0.9982

JOB |

Energies

Energy Value Units
SCF Done: -654.559787743 Eh
Zero-point correction 0.254774 Eh
Thermal correction to Energy 0.269814 Eh
Thermal correction to Enthalpy 0.270758 Eh
Thermal correction to Gibbs Free Energy 0.210176 Eh
Sum of electronic and zero-point Energies -654.305013 Eh
Sum of electronic and thermal Energies -654.289974 Eh
Sum of electronic and thermal Enthalpies -654.289029 Eh
Sum of electronic and thermal Free Energies -654.349612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5740 2.9129 -0.3574 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9198 -93.7106 -85.5296 5.8499 1.2498 3.7483

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