GENERAL INFO

Title: 000092059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -880.906308990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.1968 0.0127 0.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4830 -109.5676 -117.5391 -0.0048 0.0005 0.1809

JOB |

Energies

Energy Value Units
SCF Done: -880.906310146 Eh
Zero-point correction 0.276014 Eh
Thermal correction to Energy 0.294221 Eh
Thermal correction to Enthalpy 0.295165 Eh
Thermal correction to Gibbs Free Energy 0.227514 Eh
Sum of electronic and zero-point Energies -880.630296 Eh
Sum of electronic and thermal Energies -880.612089 Eh
Sum of electronic and thermal Enthalpies -880.611145 Eh
Sum of electronic and thermal Free Energies -880.678796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.1970 0.0097 0.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4831 -109.5511 -117.5429 -0.0003 0.0015 0.0556

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