GENERAL INFO

Title: 000020446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 1
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: -461.640191341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2531 -3.7012 0.7092 3.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0886 -71.0713 -63.9718 6.0682 -1.3375 -2.6967

JOB |

Energies

Energy Value Units
SCF Done: -461.640180275 Eh
Zero-point correction 0.167545 Eh
Thermal correction to Energy 0.177915 Eh
Thermal correction to Enthalpy 0.178859 Eh
Thermal correction to Gibbs Free Energy 0.131253 Eh
Sum of electronic and zero-point Energies -461.472636 Eh
Sum of electronic and thermal Energies -461.462266 Eh
Sum of electronic and thermal Enthalpies -461.461321 Eh
Sum of electronic and thermal Free Energies -461.508927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3709 -3.5981 0.9733 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9856 -67.5354 -67.6768 -5.2122 0.8823 4.8208

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