GENERAL INFO

Title: 000007798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3
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: -538.255823646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 3.8491 -0.0497 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9473 -73.6362 -66.6619 -0.0446 -2.8083 0.1711

JOB |

Energies

Energy Value Units
SCF Done: -538.255820077 Eh
Zero-point correction 0.207098 Eh
Thermal correction to Energy 0.220915 Eh
Thermal correction to Enthalpy 0.221859 Eh
Thermal correction to Gibbs Free Energy 0.164299 Eh
Sum of electronic and zero-point Energies -538.048722 Eh
Sum of electronic and thermal Energies -538.034905 Eh
Sum of electronic and thermal Enthalpies -538.033961 Eh
Sum of electronic and thermal Free Energies -538.091522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8494 0.0024 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0317 -74.2315 -66.5743 0.0039 2.9780 -0.0005

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