GENERAL INFO

Title: 000276345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O
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: -423.414303887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7064 -0.3394 -1.1750 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0339 -55.9822 -56.6617 -1.0322 -3.6681 -1.7829

JOB |

Energies

Energy Value Units
SCF Done: -423.414348799 Eh
Zero-point correction 0.162447 Eh
Thermal correction to Energy 0.169958 Eh
Thermal correction to Enthalpy 0.170903 Eh
Thermal correction to Gibbs Free Energy 0.130266 Eh
Sum of electronic and zero-point Energies -423.251902 Eh
Sum of electronic and thermal Energies -423.244390 Eh
Sum of electronic and thermal Enthalpies -423.243446 Eh
Sum of electronic and thermal Free Energies -423.284082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 0.2313 1.2183 2.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6256 -55.6682 -57.0830 0.6489 3.7528 -1.6997

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