GENERAL INFO

Title: 000231325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140175
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: -499.931236103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0867 -2.6404 0.0411 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9846 -69.4137 -66.9639 -0.1203 -0.0488 0.0538

JOB |

Energies

Energy Value Units
SCF Done: -499.931235199 Eh
Zero-point correction 0.188200 Eh
Thermal correction to Energy 0.198836 Eh
Thermal correction to Enthalpy 0.199780 Eh
Thermal correction to Gibbs Free Energy 0.150789 Eh
Sum of electronic and zero-point Energies -499.743035 Eh
Sum of electronic and thermal Energies -499.732399 Eh
Sum of electronic and thermal Enthalpies -499.731455 Eh
Sum of electronic and thermal Free Energies -499.780446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0898 -2.6383 -0.0025 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1803 -69.5396 -66.9632 -0.3192 0.0004 -0.0121

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