GENERAL INFO

Title: 000076963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48402
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: -577.274828263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1522 0.8850 -1.6048 1.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8629 -73.1511 -79.4011 0.4359 -3.5105 6.8010

JOB |

Energies

Energy Value Units
SCF Done: -577.274818510 Eh
Zero-point correction 0.221863 Eh
Thermal correction to Energy 0.235213 Eh
Thermal correction to Enthalpy 0.236158 Eh
Thermal correction to Gibbs Free Energy 0.181745 Eh
Sum of electronic and zero-point Energies -577.052956 Eh
Sum of electronic and thermal Energies -577.039605 Eh
Sum of electronic and thermal Enthalpies -577.038661 Eh
Sum of electronic and thermal Free Energies -577.093073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0929 0.8081 1.6491 1.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0644 -72.5345 -79.8272 -0.3649 -3.7242 -6.3791

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