GENERAL INFO

Title: 000075659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 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: -403.979015220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3943 2.8259 0.8813 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8295 -56.6597 -54.7832 9.3717 2.2255 0.0844

JOB |

Energies

Energy Value Units
SCF Done: -403.978980116 Eh
Zero-point correction 0.188979 Eh
Thermal correction to Energy 0.199463 Eh
Thermal correction to Enthalpy 0.200407 Eh
Thermal correction to Gibbs Free Energy 0.151433 Eh
Sum of electronic and zero-point Energies -403.790001 Eh
Sum of electronic and thermal Energies -403.779517 Eh
Sum of electronic and thermal Enthalpies -403.778573 Eh
Sum of electronic and thermal Free Energies -403.827547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4580 2.8558 0.5478 3.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2481 -56.0364 -54.7948 9.8031 1.1558 0.4331

Report data Creative Commons License
This HTML file Creative Commons License