GENERAL INFO

Title: 000091460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 3
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: -631.578832201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6860 2.9091 0.4931 3.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5823 -81.2189 -77.8212 -7.7683 -0.3974 0.1145

JOB |

Energies

Energy Value Units
SCF Done: -631.578831074 Eh
Zero-point correction 0.235825 Eh
Thermal correction to Energy 0.247792 Eh
Thermal correction to Enthalpy 0.248736 Eh
Thermal correction to Gibbs Free Energy 0.198634 Eh
Sum of electronic and zero-point Energies -631.343006 Eh
Sum of electronic and thermal Energies -631.331039 Eh
Sum of electronic and thermal Enthalpies -631.330095 Eh
Sum of electronic and thermal Free Energies -631.380197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0769 2.4676 0.6059 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9441 -78.7356 -77.6985 -7.9489 -1.2771 0.4352

Report data Creative Commons License
This HTML file Creative Commons License