GENERAL INFO

Title: 000153235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98330
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: -577.204967169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5755 -1.3402 -0.9153 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7434 -80.2898 -70.4508 -4.6158 -2.4543 -6.0711

JOB |

Energies

Energy Value Units
SCF Done: -577.204969406 Eh
Zero-point correction 0.222394 Eh
Thermal correction to Energy 0.235799 Eh
Thermal correction to Enthalpy 0.236743 Eh
Thermal correction to Gibbs Free Energy 0.181496 Eh
Sum of electronic and zero-point Energies -576.982575 Eh
Sum of electronic and thermal Energies -576.969171 Eh
Sum of electronic and thermal Enthalpies -576.968227 Eh
Sum of electronic and thermal Free Energies -577.023473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5395 -0.1819 1.6905 3.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1285 -67.7200 -83.1570 0.1324 5.0144 -1.6517

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