GENERAL INFO

Title: 000276939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO
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: -445.596805990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4758 -1.1257 -0.8840 2.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1439 -66.6665 -60.6244 -1.4146 -5.5540 -1.3555

JOB |

Energies

Energy Value Units
SCF Done: -445.596787441 Eh
Zero-point correction 0.261582 Eh
Thermal correction to Energy 0.275116 Eh
Thermal correction to Enthalpy 0.276060 Eh
Thermal correction to Gibbs Free Energy 0.221119 Eh
Sum of electronic and zero-point Energies -445.335206 Eh
Sum of electronic and thermal Energies -445.321671 Eh
Sum of electronic and thermal Enthalpies -445.320727 Eh
Sum of electronic and thermal Free Energies -445.375668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5166 1.0728 0.8799 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0663 -66.5147 -60.5406 0.9667 5.4707 -1.0673

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