GENERAL INFO

Title: 000027877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18243
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: -577.279805366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3045 0.5293 -1.0838 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2582 -75.1839 -75.8678 -1.2536 0.7678 6.5013

JOB |

Energies

Energy Value Units
SCF Done: -577.279737182 Eh
Zero-point correction 0.223546 Eh
Thermal correction to Energy 0.236473 Eh
Thermal correction to Enthalpy 0.237418 Eh
Thermal correction to Gibbs Free Energy 0.181660 Eh
Sum of electronic and zero-point Energies -577.056191 Eh
Sum of electronic and thermal Energies -577.043264 Eh
Sum of electronic and thermal Enthalpies -577.042320 Eh
Sum of electronic and thermal Free Energies -577.098077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 -0.5054 1.0937 1.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8339 -74.7862 -76.5034 1.7662 0.1248 6.3108

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