GENERAL INFO

Title: 000086850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58282
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: -467.647856201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3428 -0.4817 1.0411 1.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7847 -72.3311 -70.8341 1.4812 -0.5555 1.2721

JOB |

Energies

Energy Value Units
SCF Done: -467.647849493 Eh
Zero-point correction 0.280838 Eh
Thermal correction to Energy 0.293760 Eh
Thermal correction to Enthalpy 0.294704 Eh
Thermal correction to Gibbs Free Energy 0.242411 Eh
Sum of electronic and zero-point Energies -467.367011 Eh
Sum of electronic and thermal Energies -467.354090 Eh
Sum of electronic and thermal Enthalpies -467.353145 Eh
Sum of electronic and thermal Free Energies -467.405438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3494 0.4802 -1.0332 1.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7831 -72.3193 -70.7976 -1.4871 0.5606 1.2452

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