GENERAL INFO

Title: 000010557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -232.108721499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4128 -0.6659 -0.3824 1.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3421 -29.9215 -29.6821 2.1265 0.0790 0.9515

JOB |

Energies

Energy Value Units
SCF Done: -232.108719644 Eh
Zero-point correction 0.110741 Eh
Thermal correction to Energy 0.117113 Eh
Thermal correction to Enthalpy 0.118057 Eh
Thermal correction to Gibbs Free Energy 0.081304 Eh
Sum of electronic and zero-point Energies -231.997979 Eh
Sum of electronic and thermal Energies -231.991606 Eh
Sum of electronic and thermal Enthalpies -231.990662 Eh
Sum of electronic and thermal Free Energies -232.027416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3582 -0.7603 -0.4039 1.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9547 -30.1485 -29.7443 2.4879 0.2731 0.8790

Report data Creative Commons License
This HTML file Creative Commons License