GENERAL INFO

Title: 000025239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17649
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: -577.271522230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3215 0.5406 1.5389 2.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5543 -71.1851 -74.1928 3.2168 7.2879 -2.2731

JOB |

Energies

Energy Value Units
SCF Done: -577.271486778 Eh
Zero-point correction 0.222407 Eh
Thermal correction to Energy 0.234223 Eh
Thermal correction to Enthalpy 0.235168 Eh
Thermal correction to Gibbs Free Energy 0.183089 Eh
Sum of electronic and zero-point Energies -577.049080 Eh
Sum of electronic and thermal Energies -577.037263 Eh
Sum of electronic and thermal Enthalpies -577.036319 Eh
Sum of electronic and thermal Free Energies -577.088398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 0.1658 -1.7077 2.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2554 -70.3000 -76.1284 -1.0235 8.2144 1.2616

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