GENERAL INFO

Title: 000062511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -458.720708674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.2451 0.0002 3.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4297 -50.2838 -43.7807 -0.0003 7.7041 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -458.720690086 Eh
Zero-point correction 0.146386 Eh
Thermal correction to Energy 0.156614 Eh
Thermal correction to Enthalpy 0.157558 Eh
Thermal correction to Gibbs Free Energy 0.109001 Eh
Sum of electronic and zero-point Energies -458.574304 Eh
Sum of electronic and thermal Energies -458.564076 Eh
Sum of electronic and thermal Enthalpies -458.563132 Eh
Sum of electronic and thermal Free Energies -458.611689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 3.2451 3.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8027 -44.4083 -50.2946 -8.2175 -0.0002 0.0002

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