GENERAL INFO

Title: 000015535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11419
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: -518.368677641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1396 -0.4776 -0.6818 0.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0755 -64.7415 -73.5272 -0.6011 -5.0115 -3.0980

JOB |

Energies

Energy Value Units
SCF Done: -518.368662462 Eh
Zero-point correction 0.223524 Eh
Thermal correction to Energy 0.235542 Eh
Thermal correction to Enthalpy 0.236486 Eh
Thermal correction to Gibbs Free Energy 0.184041 Eh
Sum of electronic and zero-point Energies -518.145139 Eh
Sum of electronic and thermal Energies -518.133121 Eh
Sum of electronic and thermal Enthalpies -518.132177 Eh
Sum of electronic and thermal Free Energies -518.184622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1450 0.3632 -0.7481 0.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0370 -64.0574 -74.1996 0.0140 5.0016 1.5250

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