GENERAL INFO

Title: 000134730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.858578594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3187 0.2365 -1.3889 5.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9984 -64.1572 -73.9891 -3.8125 -0.5925 0.0902

JOB |

Energies

Energy Value Units
SCF Done: -594.858550596 Eh
Zero-point correction 0.247609 Eh
Thermal correction to Energy 0.261243 Eh
Thermal correction to Enthalpy 0.262187 Eh
Thermal correction to Gibbs Free Energy 0.208311 Eh
Sum of electronic and zero-point Energies -594.610942 Eh
Sum of electronic and thermal Energies -594.597308 Eh
Sum of electronic and thermal Enthalpies -594.596363 Eh
Sum of electronic and thermal Free Energies -594.650239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6020 0.4850 1.1562 4.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3723 -64.4534 -73.8865 1.4077 -2.6598 -0.4383

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