GENERAL INFO

Title: 000151086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99495
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: -862.079950903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3555 -0.3261 0.4820 3.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5004 -98.6219 -122.4700 9.6278 -0.1315 1.2336

JOB |

Energies

Energy Value Units
SCF Done: -862.079874880 Eh
Zero-point correction 0.299618 Eh
Thermal correction to Energy 0.316153 Eh
Thermal correction to Enthalpy 0.317097 Eh
Thermal correction to Gibbs Free Energy 0.256842 Eh
Sum of electronic and zero-point Energies -861.780257 Eh
Sum of electronic and thermal Energies -861.763722 Eh
Sum of electronic and thermal Enthalpies -861.762778 Eh
Sum of electronic and thermal Free Energies -861.823033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2774 0.7870 0.4878 3.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6308 -96.0170 -122.4849 8.7113 0.2884 -1.0785

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