GENERAL INFO

Title: 000032965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 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: -460.395944737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3092 2.8465 -3.3707 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9552 -66.6780 -64.4532 4.4624 -3.3355 3.7511

JOB |

Energies

Energy Value Units
SCF Done: -460.395923427 Eh
Zero-point correction 0.227121 Eh
Thermal correction to Energy 0.239863 Eh
Thermal correction to Enthalpy 0.240808 Eh
Thermal correction to Gibbs Free Energy 0.186616 Eh
Sum of electronic and zero-point Energies -460.168803 Eh
Sum of electronic and thermal Energies -460.156060 Eh
Sum of electronic and thermal Enthalpies -460.155116 Eh
Sum of electronic and thermal Free Energies -460.209308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8318 -3.6938 2.6157 4.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8229 -70.6732 -62.2232 -4.2502 2.0574 3.0338

Report data Creative Commons License
This HTML file Creative Commons License