GENERAL INFO

Title: 000061239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 1
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: -230.840849679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9598 -1.6957 0.0104 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8086 -31.1218 -31.0145 -0.0473 -0.0005 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -230.840849713 Eh
Zero-point correction 0.086640 Eh
Thermal correction to Energy 0.093008 Eh
Thermal correction to Enthalpy 0.093952 Eh
Thermal correction to Gibbs Free Energy 0.057235 Eh
Sum of electronic and zero-point Energies -230.754209 Eh
Sum of electronic and thermal Energies -230.747842 Eh
Sum of electronic and thermal Enthalpies -230.746898 Eh
Sum of electronic and thermal Free Energies -230.783615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9592 1.6964 0.0008 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4649 -31.3119 -31.0145 -0.3446 -0.0049 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License