GENERAL INFO

Title: 000014541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.820026695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8361 1.4010 0.8577 2.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9948 -72.0467 -70.7907 4.2880 2.3769 3.0756

JOB |

Energies

Energy Value Units
SCF Done: -536.820039655 Eh
Zero-point correction 0.173229 Eh
Thermal correction to Energy 0.184203 Eh
Thermal correction to Enthalpy 0.185147 Eh
Thermal correction to Gibbs Free Energy 0.135085 Eh
Sum of electronic and zero-point Energies -536.646810 Eh
Sum of electronic and thermal Energies -536.635837 Eh
Sum of electronic and thermal Enthalpies -536.634893 Eh
Sum of electronic and thermal Free Energies -536.684955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7881 1.6828 0.1982 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3446 -68.8273 -74.2544 -4.3360 -0.3557 -1.9079

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