GENERAL INFO

Title: 000024129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17832
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: -444.449664858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6566 -1.6839 2.6686 4.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5013 -60.4309 -64.1804 -7.7970 7.5697 0.6521

JOB |

Energies

Energy Value Units
SCF Done: -444.449628742 Eh
Zero-point correction 0.239812 Eh
Thermal correction to Energy 0.253001 Eh
Thermal correction to Enthalpy 0.253945 Eh
Thermal correction to Gibbs Free Energy 0.197528 Eh
Sum of electronic and zero-point Energies -444.209817 Eh
Sum of electronic and thermal Energies -444.196628 Eh
Sum of electronic and thermal Enthalpies -444.195683 Eh
Sum of electronic and thermal Free Energies -444.252100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5920 1.9630 2.5381 4.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4337 -60.7108 -64.5746 -8.7155 -7.2486 -1.3720

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