GENERAL INFO

Title: 000115620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -730.890388816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0124 -1.3557 -2.0552 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5198 -89.1901 -96.6174 6.3040 12.6289 -2.8993

JOB |

Energies

Energy Value Units
SCF Done: -730.890385097 Eh
Zero-point correction 0.285116 Eh
Thermal correction to Energy 0.301077 Eh
Thermal correction to Enthalpy 0.302021 Eh
Thermal correction to Gibbs Free Energy 0.240543 Eh
Sum of electronic and zero-point Energies -730.605269 Eh
Sum of electronic and thermal Energies -730.589308 Eh
Sum of electronic and thermal Enthalpies -730.588364 Eh
Sum of electronic and thermal Free Energies -730.649842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0113 1.4196 -2.0132 4.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5373 -89.3279 -96.8120 6.4523 -12.5618 3.2226

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