GENERAL INFO

Title: 000014846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 2
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: -308.448186429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9797 -2.0088 2.4024 3.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3264 -38.4421 -35.4308 -4.1726 1.4327 2.3044

JOB |

Energies

Energy Value Units
SCF Done: -308.448189295 Eh
Zero-point correction 0.136886 Eh
Thermal correction to Energy 0.145184 Eh
Thermal correction to Enthalpy 0.146128 Eh
Thermal correction to Gibbs Free Energy 0.104341 Eh
Sum of electronic and zero-point Energies -308.311303 Eh
Sum of electronic and thermal Energies -308.303005 Eh
Sum of electronic and thermal Enthalpies -308.302061 Eh
Sum of electronic and thermal Free Energies -308.343848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8082 1.9008 2.6160 3.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9504 -38.6222 -36.0797 -4.1640 -1.8887 -2.8877

Report data Creative Commons License
This HTML file Creative Commons License