GENERAL INFO

Title: 000061126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.201037134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8664 0.8534 -1.4418 1.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0381 -66.4559 -69.5588 4.3824 0.9108 4.2274

JOB |

Energies

Energy Value Units
SCF Done: -465.200975398 Eh
Zero-point correction 0.234603 Eh
Thermal correction to Energy 0.246146 Eh
Thermal correction to Enthalpy 0.247090 Eh
Thermal correction to Gibbs Free Energy 0.198858 Eh
Sum of electronic and zero-point Energies -464.966372 Eh
Sum of electronic and thermal Energies -464.954829 Eh
Sum of electronic and thermal Enthalpies -464.953885 Eh
Sum of electronic and thermal Free Energies -465.002117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8337 -0.8270 -1.4761 1.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9528 -66.3901 -69.6938 4.3708 -0.8856 -4.1439

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