GENERAL INFO

Title: 000162406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -457.549791654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2339 1.9756 1.0034 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4397 -46.3178 -47.2694 1.7438 3.1212 4.2274

JOB |

Energies

Energy Value Units
SCF Done: -457.549764244 Eh
Zero-point correction 0.123714 Eh
Thermal correction to Energy 0.132733 Eh
Thermal correction to Enthalpy 0.133677 Eh
Thermal correction to Gibbs Free Energy 0.089633 Eh
Sum of electronic and zero-point Energies -457.426050 Eh
Sum of electronic and thermal Energies -457.417031 Eh
Sum of electronic and thermal Enthalpies -457.416087 Eh
Sum of electronic and thermal Free Energies -457.460132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0741 0.2626 2.2824 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8295 -49.9662 -43.6957 -0.3457 -1.5470 2.5912

Report data Creative Commons License
This HTML file Creative Commons License