GENERAL INFO

Title: 000139751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -521.738080519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4818 -3.6458 1.6247 4.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1797 -81.0376 -74.0446 6.5535 -0.8057 3.5248

JOB |

Energies

Energy Value Units
SCF Done: -521.738062563 Eh
Zero-point correction 0.278163 Eh
Thermal correction to Energy 0.290626 Eh
Thermal correction to Enthalpy 0.291570 Eh
Thermal correction to Gibbs Free Energy 0.240457 Eh
Sum of electronic and zero-point Energies -521.459899 Eh
Sum of electronic and thermal Energies -521.447436 Eh
Sum of electronic and thermal Enthalpies -521.446492 Eh
Sum of electronic and thermal Free Energies -521.497605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 3.6619 1.6481 4.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1282 -82.3529 -74.0705 5.7711 0.5904 -3.6152

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