GENERAL INFO

Title: 000113275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 4
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: -614.564627357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9669 -0.1098 5.2202 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9070 -64.2033 -75.7531 0.0953 -7.0145 0.2598

JOB |

Energies

Energy Value Units
SCF Done: -614.564624053 Eh
Zero-point correction 0.233934 Eh
Thermal correction to Energy 0.249544 Eh
Thermal correction to Enthalpy 0.250489 Eh
Thermal correction to Gibbs Free Energy 0.189977 Eh
Sum of electronic and zero-point Energies -614.330690 Eh
Sum of electronic and thermal Energies -614.315080 Eh
Sum of electronic and thermal Enthalpies -614.314135 Eh
Sum of electronic and thermal Free Energies -614.374647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9569 0.0308 -5.2231 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9087 -64.1983 -76.1250 0.0100 7.1053 0.0834

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