GENERAL INFO

Title: 000249262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153465
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: -461.682784044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8639 3.3551 -0.2076 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2836 -65.2936 -66.1564 7.0688 -1.0119 -0.4420

JOB |

Energies

Energy Value Units
SCF Done: -461.682784022 Eh
Zero-point correction 0.170299 Eh
Thermal correction to Energy 0.179498 Eh
Thermal correction to Enthalpy 0.180442 Eh
Thermal correction to Gibbs Free Energy 0.135704 Eh
Sum of electronic and zero-point Energies -461.512485 Eh
Sum of electronic and thermal Energies -461.503286 Eh
Sum of electronic and thermal Enthalpies -461.502342 Eh
Sum of electronic and thermal Free Energies -461.547080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7903 -3.3998 -0.1034 3.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6737 -65.7731 -66.1185 6.6556 1.0048 0.6699

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