GENERAL INFO

Title: 000287951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.109233745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4536 -0.6900 0.6440 1.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8682 -67.9308 -66.7993 -0.6778 -0.5307 -2.8060

JOB |

Energies

Energy Value Units
SCF Done: -501.109216573 Eh
Zero-point correction 0.214008 Eh
Thermal correction to Energy 0.224222 Eh
Thermal correction to Enthalpy 0.225166 Eh
Thermal correction to Gibbs Free Energy 0.178067 Eh
Sum of electronic and zero-point Energies -500.895209 Eh
Sum of electronic and thermal Energies -500.884995 Eh
Sum of electronic and thermal Enthalpies -500.884051 Eh
Sum of electronic and thermal Free Energies -500.931149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4186 0.6448 0.7587 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9769 -68.4627 -66.1068 -0.6248 0.5880 2.6894

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