GENERAL INFO

Title: 000115223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3
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: -844.977585730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4821 -0.1158 0.0014 5.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8579 -107.4090 -117.5535 -0.6894 0.0007 0.1139

JOB |

Energies

Energy Value Units
SCF Done: -844.977591820 Eh
Zero-point correction 0.299274 Eh
Thermal correction to Energy 0.315560 Eh
Thermal correction to Enthalpy 0.316504 Eh
Thermal correction to Gibbs Free Energy 0.255587 Eh
Sum of electronic and zero-point Energies -844.678317 Eh
Sum of electronic and thermal Energies -844.662032 Eh
Sum of electronic and thermal Enthalpies -844.661088 Eh
Sum of electronic and thermal Free Energies -844.722004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4796 0.2011 -0.0040 5.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8224 -107.3776 -117.5546 0.9821 -0.0137 0.0247

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