GENERAL INFO

Title: 000274477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.381122949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2461 0.8781 0.7820 1.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4125 -74.9147 -74.0514 -4.3348 -2.4811 -2.4284

JOB |

Energies

Energy Value Units
SCF Done: -540.381055684 Eh
Zero-point correction 0.239068 Eh
Thermal correction to Energy 0.251737 Eh
Thermal correction to Enthalpy 0.252681 Eh
Thermal correction to Gibbs Free Energy 0.200582 Eh
Sum of electronic and zero-point Energies -540.141988 Eh
Sum of electronic and thermal Energies -540.129319 Eh
Sum of electronic and thermal Enthalpies -540.128374 Eh
Sum of electronic and thermal Free Energies -540.180474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2280 -1.0802 -0.5101 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2696 -76.3047 -72.8682 4.7047 1.3964 -1.8252

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