GENERAL INFO

Title: 000062350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.649224009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2743 -1.3633 1.1506 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5252 -75.1330 -67.4367 -4.2001 3.0031 3.0000

JOB |

Energies

Energy Value Units
SCF Done: -467.649230034 Eh
Zero-point correction 0.280697 Eh
Thermal correction to Energy 0.293682 Eh
Thermal correction to Enthalpy 0.294627 Eh
Thermal correction to Gibbs Free Energy 0.242194 Eh
Sum of electronic and zero-point Energies -467.368533 Eh
Sum of electronic and thermal Energies -467.355548 Eh
Sum of electronic and thermal Enthalpies -467.354603 Eh
Sum of electronic and thermal Free Energies -467.407036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2593 -1.3534 -1.1784 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4614 -75.0786 -67.5650 4.1441 3.1134 -3.1440

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