GENERAL INFO

Title: 000155603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95952
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: -462.817626608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7590 0.8612 0.6678 2.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1687 -59.3371 -66.1075 3.4496 0.1497 -1.6762

JOB |

Energies

Energy Value Units
SCF Done: -462.817639569 Eh
Zero-point correction 0.190406 Eh
Thermal correction to Energy 0.201268 Eh
Thermal correction to Enthalpy 0.202212 Eh
Thermal correction to Gibbs Free Energy 0.150676 Eh
Sum of electronic and zero-point Energies -462.627233 Eh
Sum of electronic and thermal Energies -462.616372 Eh
Sum of electronic and thermal Enthalpies -462.615428 Eh
Sum of electronic and thermal Free Energies -462.666963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7725 -0.7545 0.7372 2.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0818 -59.0041 -66.3987 3.2212 -0.4964 0.9737

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