GENERAL INFO

Title: 000017042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.760370203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0280 -1.1425 -1.0993 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2184 -88.0901 -89.6529 -3.4169 -2.6063 3.2451

JOB |

Energies

Energy Value Units
SCF Done: -766.760326220 Eh
Zero-point correction 0.261197 Eh
Thermal correction to Energy 0.276589 Eh
Thermal correction to Enthalpy 0.277533 Eh
Thermal correction to Gibbs Free Energy 0.218115 Eh
Sum of electronic and zero-point Energies -766.499130 Eh
Sum of electronic and thermal Energies -766.483737 Eh
Sum of electronic and thermal Enthalpies -766.482793 Eh
Sum of electronic and thermal Free Energies -766.542211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 -1.2002 -1.0358 1.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1968 -88.9146 -88.8371 2.5300 3.1427 3.3496

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