GENERAL INFO

Title: 000239024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.936575736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8262 1.8352 0.7587 3.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3233 -63.7947 -65.7475 7.9521 5.5029 4.6478

JOB |

Energies

Energy Value Units
SCF Done: -499.936582054 Eh
Zero-point correction 0.190355 Eh
Thermal correction to Energy 0.201493 Eh
Thermal correction to Enthalpy 0.202437 Eh
Thermal correction to Gibbs Free Energy 0.152985 Eh
Sum of electronic and zero-point Energies -499.746227 Eh
Sum of electronic and thermal Energies -499.735089 Eh
Sum of electronic and thermal Enthalpies -499.734145 Eh
Sum of electronic and thermal Free Energies -499.783597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7982 -1.8349 0.8569 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1755 -63.7684 -65.9947 7.6937 -5.5368 -4.4579

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