GENERAL INFO

Title: 000120910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.341357698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 -1.6338 0.1461 1.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6431 -109.0915 -108.9847 1.6138 0.5090 1.6174

JOB |

Energies

Energy Value Units
SCF Done: -788.341372109 Eh
Zero-point correction 0.328557 Eh
Thermal correction to Energy 0.347297 Eh
Thermal correction to Enthalpy 0.348241 Eh
Thermal correction to Gibbs Free Energy 0.280235 Eh
Sum of electronic and zero-point Energies -788.012815 Eh
Sum of electronic and thermal Energies -787.994075 Eh
Sum of electronic and thermal Enthalpies -787.993131 Eh
Sum of electronic and thermal Free Energies -788.061137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5403 1.2631 -1.0618 1.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5420 -107.3640 -110.3911 -0.1894 1.6361 0.3865

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