GENERAL INFO

Title: 000097890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.397662205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1652 0.7285 1.9553 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8120 -58.3586 -66.1649 2.9204 -1.8696 0.4139

JOB |

Energies

Energy Value Units
SCF Done: -444.397668851 Eh
Zero-point correction 0.241693 Eh
Thermal correction to Energy 0.252746 Eh
Thermal correction to Enthalpy 0.253690 Eh
Thermal correction to Gibbs Free Energy 0.206090 Eh
Sum of electronic and zero-point Energies -444.155975 Eh
Sum of electronic and thermal Energies -444.144923 Eh
Sum of electronic and thermal Enthalpies -444.143978 Eh
Sum of electronic and thermal Free Energies -444.191579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1164 -0.6864 1.9986 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6004 -58.4152 -66.3450 2.9784 1.6295 -0.6272

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