GENERAL INFO

Title: 000288647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -768.033811220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1797 0.0000 0.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1966 -90.3919 -105.6874 -0.0005 -7.4309 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -768.033797948 Eh
Zero-point correction 0.285255 Eh
Thermal correction to Energy 0.300764 Eh
Thermal correction to Enthalpy 0.301708 Eh
Thermal correction to Gibbs Free Energy 0.239899 Eh
Sum of electronic and zero-point Energies -767.748543 Eh
Sum of electronic and thermal Energies -767.733034 Eh
Sum of electronic and thermal Enthalpies -767.732090 Eh
Sum of electronic and thermal Free Energies -767.793899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1795 0.0000 0.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7785 -90.4083 -105.1063 -0.0001 -8.0292 0.0000

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