GENERAL INFO

Title: 000094817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -480.331402837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2701 0.4570 -1.6008 1.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3101 -54.5456 -66.1543 -0.5786 3.5721 1.0807

JOB |

Energies

Energy Value Units
SCF Done: -480.331400773 Eh
Zero-point correction 0.215237 Eh
Thermal correction to Energy 0.228021 Eh
Thermal correction to Enthalpy 0.228965 Eh
Thermal correction to Gibbs Free Energy 0.175190 Eh
Sum of electronic and zero-point Energies -480.116164 Eh
Sum of electronic and thermal Energies -480.103380 Eh
Sum of electronic and thermal Enthalpies -480.102436 Eh
Sum of electronic and thermal Free Energies -480.156210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2684 0.4476 -1.6037 1.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2892 -54.5744 -66.1754 -0.6138 3.6699 1.1000

Report data Creative Commons License
This HTML file Creative Commons License