GENERAL INFO

Title: 000095393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.241807028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4074 0.1884 1.0196 2.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4840 -80.3447 -74.6035 1.1158 -0.2112 5.1434

JOB |

Energies

Energy Value Units
SCF Done: -577.241762730 Eh
Zero-point correction 0.225447 Eh
Thermal correction to Energy 0.236189 Eh
Thermal correction to Enthalpy 0.237134 Eh
Thermal correction to Gibbs Free Energy 0.189187 Eh
Sum of electronic and zero-point Energies -577.016316 Eh
Sum of electronic and thermal Energies -577.005573 Eh
Sum of electronic and thermal Enthalpies -577.004629 Eh
Sum of electronic and thermal Free Energies -577.052576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4162 0.7450 -0.6894 2.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2702 -80.7984 -74.1533 -1.0803 -0.7275 -4.8496

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