GENERAL INFO

Title: 000187893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118249
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: -654.557851766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 -0.1092 0.5678 1.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1065 -92.1804 -92.4612 3.3314 -6.2647 -1.1648

JOB |

Energies

Energy Value Units
SCF Done: -654.557860618 Eh
Zero-point correction 0.257014 Eh
Thermal correction to Energy 0.271861 Eh
Thermal correction to Enthalpy 0.272805 Eh
Thermal correction to Gibbs Free Energy 0.213405 Eh
Sum of electronic and zero-point Energies -654.300847 Eh
Sum of electronic and thermal Energies -654.286000 Eh
Sum of electronic and thermal Enthalpies -654.285056 Eh
Sum of electronic and thermal Free Energies -654.344455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0179 0.1961 -0.5474 1.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7451 -91.8053 -92.7851 -4.3529 5.8416 -1.1103

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