GENERAL INFO

Title: 000231390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O4
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: -576.477983130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5017 -1.4016 3.0182 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1161 -70.0879 -69.0406 -8.9762 2.4706 4.1703

JOB |

Energies

Energy Value Units
SCF Done: -576.477980260 Eh
Zero-point correction 0.230058 Eh
Thermal correction to Energy 0.244120 Eh
Thermal correction to Enthalpy 0.245064 Eh
Thermal correction to Gibbs Free Energy 0.187154 Eh
Sum of electronic and zero-point Energies -576.247922 Eh
Sum of electronic and thermal Energies -576.233860 Eh
Sum of electronic and thermal Enthalpies -576.232916 Eh
Sum of electronic and thermal Free Energies -576.290826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8261 2.7824 0.5560 5.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3464 -69.2913 -67.8074 3.7268 7.6672 -2.5583

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