GENERAL INFO

Title: 000098058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -518.301427244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 3.5044 -0.0108 4.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6218 -72.8800 -63.8668 -5.8429 0.0018 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -518.301441105 Eh
Zero-point correction 0.225601 Eh
Thermal correction to Energy 0.235818 Eh
Thermal correction to Enthalpy 0.236762 Eh
Thermal correction to Gibbs Free Energy 0.191284 Eh
Sum of electronic and zero-point Energies -518.075840 Eh
Sum of electronic and thermal Energies -518.065623 Eh
Sum of electronic and thermal Enthalpies -518.064679 Eh
Sum of electronic and thermal Free Energies -518.110157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1337 3.4633 0.0023 4.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4576 -73.0637 -63.8667 -5.8032 0.0043 -0.0042

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