GENERAL INFO

Title: 000022552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
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: -462.857829164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1280 1.0573 1.2332 1.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3441 -62.5700 -68.7813 -0.4301 -0.4300 -2.4313

JOB |

Energies

Energy Value Units
SCF Done: -462.857828296 Eh
Zero-point correction 0.194375 Eh
Thermal correction to Energy 0.203380 Eh
Thermal correction to Enthalpy 0.204324 Eh
Thermal correction to Gibbs Free Energy 0.160497 Eh
Sum of electronic and zero-point Energies -462.663454 Eh
Sum of electronic and thermal Energies -462.654449 Eh
Sum of electronic and thermal Enthalpies -462.653504 Eh
Sum of electronic and thermal Free Energies -462.697331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1338 1.0399 1.2428 1.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5709 -62.4693 -68.9623 -0.3273 -0.1724 -2.3356

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