GENERAL INFO

Title: 000012703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10625
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: -365.939457707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2323 -4.1628 -1.2669 4.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9178 -56.9612 -50.2841 0.0612 1.7981 -2.0358

JOB |

Energies

Energy Value Units
SCF Done: -365.939476408 Eh
Zero-point correction 0.183774 Eh
Thermal correction to Energy 0.194002 Eh
Thermal correction to Enthalpy 0.194946 Eh
Thermal correction to Gibbs Free Energy 0.148389 Eh
Sum of electronic and zero-point Energies -365.755702 Eh
Sum of electronic and thermal Energies -365.745474 Eh
Sum of electronic and thermal Enthalpies -365.744530 Eh
Sum of electronic and thermal Free Energies -365.791087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -3.7053 1.4478 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4619 -55.6751 -50.6130 3.9847 0.6641 2.9865

Report data Creative Commons License
This HTML file Creative Commons License