GENERAL INFO

Title: 000004500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -864.415342637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4702 1.8198 1.3547 2.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7435 -112.8261 -113.6286 -3.9087 -3.3122 8.9584

JOB |

Energies

Energy Value Units
SCF Done: -864.415300353 Eh
Zero-point correction 0.340549 Eh
Thermal correction to Energy 0.360594 Eh
Thermal correction to Enthalpy 0.361538 Eh
Thermal correction to Gibbs Free Energy 0.289136 Eh
Sum of electronic and zero-point Energies -864.074751 Eh
Sum of electronic and thermal Energies -864.054706 Eh
Sum of electronic and thermal Enthalpies -864.053762 Eh
Sum of electronic and thermal Free Energies -864.126164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5365 -1.7373 -1.4360 2.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1209 -113.0447 -112.9509 4.0605 3.1799 9.1358

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