GENERAL INFO

Title: 000061464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44814
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: -577.265305351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1668 1.9004 -0.6988 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2915 -79.2999 -77.7808 4.6795 0.9493 3.8191

JOB |

Energies

Energy Value Units
SCF Done: -577.265308511 Eh
Zero-point correction 0.222661 Eh
Thermal correction to Energy 0.235625 Eh
Thermal correction to Enthalpy 0.236569 Eh
Thermal correction to Gibbs Free Energy 0.182987 Eh
Sum of electronic and zero-point Energies -577.042647 Eh
Sum of electronic and thermal Energies -577.029683 Eh
Sum of electronic and thermal Enthalpies -577.028739 Eh
Sum of electronic and thermal Free Energies -577.082321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1907 1.8691 0.7421 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0481 -79.0562 -78.0941 -4.5936 0.7717 -3.8640

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