GENERAL INFO

Title: 000275618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.006296513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6500 0.3052 -0.5417 1.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7325 -61.8018 -65.3662 2.2508 -2.1199 1.2324

JOB |

Energies

Energy Value Units
SCF Done: -464.006342556 Eh
Zero-point correction 0.215508 Eh
Thermal correction to Energy 0.224969 Eh
Thermal correction to Enthalpy 0.225913 Eh
Thermal correction to Gibbs Free Energy 0.180677 Eh
Sum of electronic and zero-point Energies -463.790835 Eh
Sum of electronic and thermal Energies -463.781374 Eh
Sum of electronic and thermal Enthalpies -463.780429 Eh
Sum of electronic and thermal Free Energies -463.825665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6072 0.1873 0.7017 1.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2300 -61.5063 -65.9516 -1.1996 -3.0705 -1.1054

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