GENERAL INFO

Title: 000002383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.203282089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.6787 0.6748 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4081 -58.5239 -55.7897 -0.0001 -0.0005 1.5427

JOB |

Energies

Energy Value Units
SCF Done: -442.203285086 Eh
Zero-point correction 0.209837 Eh
Thermal correction to Energy 0.222168 Eh
Thermal correction to Enthalpy 0.223113 Eh
Thermal correction to Gibbs Free Energy 0.169988 Eh
Sum of electronic and zero-point Energies -441.993448 Eh
Sum of electronic and thermal Energies -441.981117 Eh
Sum of electronic and thermal Enthalpies -441.980172 Eh
Sum of electronic and thermal Free Energies -442.033297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.6688 -0.7130 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4080 -58.7076 -55.7909 0.0003 0.0016 1.4006

Report data Creative Commons License
This HTML file Creative Commons License