GENERAL INFO

Title: 000080590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -557.619853605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1518 -1.6385 0.6880 1.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4514 -78.6525 -73.2176 -3.3790 -1.6225 -0.3708

JOB |

Energies

Energy Value Units
SCF Done: -557.619861800 Eh
Zero-point correction 0.250931 Eh
Thermal correction to Energy 0.264753 Eh
Thermal correction to Enthalpy 0.265697 Eh
Thermal correction to Gibbs Free Energy 0.206752 Eh
Sum of electronic and zero-point Energies -557.368931 Eh
Sum of electronic and thermal Energies -557.355109 Eh
Sum of electronic and thermal Enthalpies -557.354165 Eh
Sum of electronic and thermal Free Energies -557.413110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 -1.6927 0.5436 1.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4133 -78.5970 -73.3511 -3.1339 -1.7412 -0.9145

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