GENERAL INFO

Title: 000030822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -919.729790951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1053 1.5029 -4.7324 4.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7249 -116.2246 -133.3681 -6.2122 30.0203 2.4126

JOB |

Energies

Energy Value Units
SCF Done: -919.729791271 Eh
Zero-point correction 0.359604 Eh
Thermal correction to Energy 0.379534 Eh
Thermal correction to Enthalpy 0.380478 Eh
Thermal correction to Gibbs Free Energy 0.307813 Eh
Sum of electronic and zero-point Energies -919.370187 Eh
Sum of electronic and thermal Energies -919.350258 Eh
Sum of electronic and thermal Enthalpies -919.349313 Eh
Sum of electronic and thermal Free Energies -919.421978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0813 -1.5497 -4.7176 4.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2924 -116.1523 -133.9839 -6.0915 -28.9115 -2.3377

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