GENERAL INFO

Title: 000069874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49605
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: -537.988878395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4531 0.1755 1.3904 2.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6607 -68.1627 -73.7949 -0.6794 -2.6739 -0.1928

JOB |

Energies

Energy Value Units
SCF Done: -537.988851059 Eh
Zero-point correction 0.198237 Eh
Thermal correction to Energy 0.208259 Eh
Thermal correction to Enthalpy 0.209203 Eh
Thermal correction to Gibbs Free Energy 0.162013 Eh
Sum of electronic and zero-point Energies -537.790614 Eh
Sum of electronic and thermal Energies -537.780593 Eh
Sum of electronic and thermal Enthalpies -537.779648 Eh
Sum of electronic and thermal Free Energies -537.826838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4732 -0.0049 1.3662 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3063 -68.1793 -73.8207 0.0007 2.2864 -0.0599

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