GENERAL INFO

Title: 000019820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -556.721936470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8298 -2.7036 0.0031 13.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7195 -59.8333 -63.9088 -3.9218 -0.0690 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -556.721934381 Eh
Zero-point correction 0.237736 Eh
Thermal correction to Energy 0.251171 Eh
Thermal correction to Enthalpy 0.252115 Eh
Thermal correction to Gibbs Free Energy 0.196668 Eh
Sum of electronic and zero-point Energies -556.484198 Eh
Sum of electronic and thermal Energies -556.470763 Eh
Sum of electronic and thermal Enthalpies -556.469819 Eh
Sum of electronic and thermal Free Energies -556.525266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4587 2.2588 0.0024 12.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7640 -60.2024 -63.9088 -5.3142 0.0361 0.0104

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