GENERAL INFO

Title: 000093093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -307.258981370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4129 2.7476 -1.0059 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0473 -35.7474 -34.5956 -6.4640 -4.5639 1.7209

JOB |

Energies

Energy Value Units
SCF Done: -307.258998437 Eh
Zero-point correction 0.114851 Eh
Thermal correction to Energy 0.122309 Eh
Thermal correction to Enthalpy 0.123253 Eh
Thermal correction to Gibbs Free Energy 0.082836 Eh
Sum of electronic and zero-point Energies -307.144148 Eh
Sum of electronic and thermal Energies -307.136690 Eh
Sum of electronic and thermal Enthalpies -307.135746 Eh
Sum of electronic and thermal Free Energies -307.176163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 2.6310 1.2618 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7042 -35.7459 -35.0260 7.3513 -3.8522 -1.8575

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