GENERAL INFO

Title: 000269311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.903923535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4672 2.3881 -1.7257 3.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4494 -111.9867 -106.0591 14.6879 8.4252 -2.4108

JOB |

Energies

Energy Value Units
SCF Done: -842.903938166 Eh
Zero-point correction 0.270484 Eh
Thermal correction to Energy 0.288330 Eh
Thermal correction to Enthalpy 0.289275 Eh
Thermal correction to Gibbs Free Energy 0.223455 Eh
Sum of electronic and zero-point Energies -842.633454 Eh
Sum of electronic and thermal Energies -842.615608 Eh
Sum of electronic and thermal Enthalpies -842.614664 Eh
Sum of electronic and thermal Free Energies -842.680483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5044 -2.4438 1.5889 3.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4245 -112.2966 -106.7983 -14.1302 -7.7173 -3.2103

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