GENERAL INFO

Title: 000174452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104171
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: -480.288302976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8739 -2.2070 2.1656 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7813 -64.7011 -58.9983 -6.1382 5.0403 -0.0821

JOB |

Energies

Energy Value Units
SCF Done: -480.288360193 Eh
Zero-point correction 0.217899 Eh
Thermal correction to Energy 0.229302 Eh
Thermal correction to Enthalpy 0.230246 Eh
Thermal correction to Gibbs Free Energy 0.179238 Eh
Sum of electronic and zero-point Energies -480.070461 Eh
Sum of electronic and thermal Energies -480.059058 Eh
Sum of electronic and thermal Enthalpies -480.058114 Eh
Sum of electronic and thermal Free Energies -480.109122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8710 2.6035 1.6726 4.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3986 -64.9163 -58.9370 -6.8062 -3.6319 1.1225

Report data Creative Commons License
This HTML file Creative Commons License