GENERAL INFO

Title: 000177806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.452105154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9560 3.7693 0.1248 3.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0287 -67.1062 -64.0997 12.0991 0.8247 0.8614

JOB |

Energies

Energy Value Units
SCF Done: -444.452067388 Eh
Zero-point correction 0.240324 Eh
Thermal correction to Energy 0.253169 Eh
Thermal correction to Enthalpy 0.254113 Eh
Thermal correction to Gibbs Free Energy 0.199106 Eh
Sum of electronic and zero-point Energies -444.211744 Eh
Sum of electronic and thermal Energies -444.198899 Eh
Sum of electronic and thermal Enthalpies -444.197955 Eh
Sum of electronic and thermal Free Energies -444.252961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9175 -3.7481 0.4982 3.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1180 -66.5510 -64.2445 12.4950 -1.5875 0.4507

Report data Creative Commons License
This HTML file Creative Commons License