GENERAL INFO

Title: 000003590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 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: -445.616075141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6335 -0.6349 2.4326 2.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8464 -59.8743 -67.6803 -0.7083 -0.7999 -2.0996

JOB |

Energies

Energy Value Units
SCF Done: -445.616072882 Eh
Zero-point correction 0.260489 Eh
Thermal correction to Energy 0.274302 Eh
Thermal correction to Enthalpy 0.275246 Eh
Thermal correction to Gibbs Free Energy 0.220016 Eh
Sum of electronic and zero-point Energies -445.355584 Eh
Sum of electronic and thermal Energies -445.341771 Eh
Sum of electronic and thermal Enthalpies -445.340827 Eh
Sum of electronic and thermal Free Energies -445.396057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6166 -0.7766 2.4025 2.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8538 -59.6775 -67.9849 -0.7843 -0.7517 -1.7121

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