GENERAL INFO

Title: 000002215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -862.082769965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6139 0.5725 1.0799 3.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1080 -102.7810 -120.6600 2.8150 -2.6913 1.2074

JOB |

Energies

Energy Value Units
SCF Done: -862.082722519 Eh
Zero-point correction 0.299876 Eh
Thermal correction to Energy 0.316179 Eh
Thermal correction to Enthalpy 0.317123 Eh
Thermal correction to Gibbs Free Energy 0.257421 Eh
Sum of electronic and zero-point Energies -861.782847 Eh
Sum of electronic and thermal Energies -861.766544 Eh
Sum of electronic and thermal Enthalpies -861.765600 Eh
Sum of electronic and thermal Free Energies -861.825302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5918 0.7059 1.0746 3.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8442 -102.9122 -120.7391 3.2647 -2.5537 1.2914

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