GENERAL INFO

Title: 000259645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O
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: -461.585827607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3506 1.2822 -0.0196 1.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5352 -58.9833 -68.6536 -0.3288 -0.2380 -0.2774

JOB |

Energies

Energy Value Units
SCF Done: -461.585830304 Eh
Zero-point correction 0.166836 Eh
Thermal correction to Energy 0.177835 Eh
Thermal correction to Enthalpy 0.178779 Eh
Thermal correction to Gibbs Free Energy 0.127895 Eh
Sum of electronic and zero-point Energies -461.418994 Eh
Sum of electronic and thermal Energies -461.407996 Eh
Sum of electronic and thermal Enthalpies -461.407051 Eh
Sum of electronic and thermal Free Energies -461.457936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3405 -1.2928 -0.0124 1.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7191 -58.9291 -68.6604 0.2917 -0.0594 -0.0081

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