GENERAL INFO

Title: 000104469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -594.449105828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 0.7632 -1.0524 1.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5665 -73.5764 -78.7569 -20.8797 0.3098 1.8848

JOB |

Energies

Energy Value Units
SCF Done: -594.449110289 Eh
Zero-point correction 0.234057 Eh
Thermal correction to Energy 0.247949 Eh
Thermal correction to Enthalpy 0.248893 Eh
Thermal correction to Gibbs Free Energy 0.192021 Eh
Sum of electronic and zero-point Energies -594.215053 Eh
Sum of electronic and thermal Energies -594.201162 Eh
Sum of electronic and thermal Enthalpies -594.200218 Eh
Sum of electronic and thermal Free Energies -594.257089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0441 0.2861 -1.2538 1.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1351 -72.3501 -79.0565 -18.9473 8.0035 -0.8317

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