GENERAL INFO

Title: 000074517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -518.399381309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6929 -2.4848 1.2821 3.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4535 -72.5485 -67.9579 4.1948 2.5210 -6.2829

JOB |

Energies

Energy Value Units
SCF Done: -518.399367088 Eh
Zero-point correction 0.220685 Eh
Thermal correction to Energy 0.233740 Eh
Thermal correction to Enthalpy 0.234684 Eh
Thermal correction to Gibbs Free Energy 0.181492 Eh
Sum of electronic and zero-point Energies -518.178682 Eh
Sum of electronic and thermal Energies -518.165627 Eh
Sum of electronic and thermal Enthalpies -518.164683 Eh
Sum of electronic and thermal Free Energies -518.217875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1759 2.0836 1.2677 3.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9099 -73.8486 -68.3276 2.5071 -1.1279 6.8333

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