GENERAL INFO

Title: 000087083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.025782136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6690 1.1044 0.8954 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5119 -70.2088 -70.1124 3.3485 1.3407 -2.7221

JOB |

Energies

Energy Value Units
SCF Done: -538.025814831 Eh
Zero-point correction 0.194352 Eh
Thermal correction to Energy 0.206829 Eh
Thermal correction to Enthalpy 0.207774 Eh
Thermal correction to Gibbs Free Energy 0.152575 Eh
Sum of electronic and zero-point Energies -537.831463 Eh
Sum of electronic and thermal Energies -537.818985 Eh
Sum of electronic and thermal Enthalpies -537.818041 Eh
Sum of electronic and thermal Free Energies -537.873239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6941 -1.0202 0.9732 1.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8269 -69.3328 -70.5344 3.5602 -1.3079 2.7334

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