GENERAL INFO

Title: 000102771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -427.206261840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2839 0.8376 -1.0478 3.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7784 -61.8463 -61.9124 -4.1104 2.7156 0.8462

JOB |

Energies

Energy Value Units
SCF Done: -427.206263385 Eh
Zero-point correction 0.229677 Eh
Thermal correction to Energy 0.240768 Eh
Thermal correction to Enthalpy 0.241712 Eh
Thermal correction to Gibbs Free Energy 0.194006 Eh
Sum of electronic and zero-point Energies -426.976587 Eh
Sum of electronic and thermal Energies -426.965496 Eh
Sum of electronic and thermal Enthalpies -426.964552 Eh
Sum of electronic and thermal Free Energies -427.012257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2545 -0.9880 1.0075 3.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7843 -62.3165 -61.8268 4.7779 -2.5563 0.9448

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