GENERAL INFO

Title: 000021648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14179
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: -538.008349734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7168 0.8888 -2.7134 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1201 -63.6894 -75.4714 -11.7730 -9.9604 -1.9100

JOB |

Energies

Energy Value Units
SCF Done: -538.008325034 Eh
Zero-point correction 0.193573 Eh
Thermal correction to Energy 0.205899 Eh
Thermal correction to Enthalpy 0.206844 Eh
Thermal correction to Gibbs Free Energy 0.152873 Eh
Sum of electronic and zero-point Energies -537.814752 Eh
Sum of electronic and thermal Energies -537.802426 Eh
Sum of electronic and thermal Enthalpies -537.801481 Eh
Sum of electronic and thermal Free Energies -537.855452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7067 -0.0960 2.8561 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9536 -66.3119 -73.1759 14.4390 -5.1143 5.2585

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