GENERAL INFO

Title: 000098016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -365.905195939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5490 -0.5920 0.2495 1.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4403 -44.3807 -51.8003 -0.9318 3.6370 -1.7164

JOB |

Energies

Energy Value Units
SCF Done: -365.905193558 Eh
Zero-point correction 0.186283 Eh
Thermal correction to Energy 0.194707 Eh
Thermal correction to Enthalpy 0.195651 Eh
Thermal correction to Gibbs Free Energy 0.154011 Eh
Sum of electronic and zero-point Energies -365.718911 Eh
Sum of electronic and thermal Energies -365.710487 Eh
Sum of electronic and thermal Enthalpies -365.709542 Eh
Sum of electronic and thermal Free Energies -365.751182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5411 -0.6014 -0.2748 1.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3280 -44.4122 -51.9304 1.0771 3.6554 1.6579

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