GENERAL INFO

Title: 000178983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -824.035964764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7655 -1.2372 2.0602 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1497 -109.3343 -114.8203 -2.1874 -10.5176 -1.4485

JOB |

Energies

Energy Value Units
SCF Done: -824.035931498 Eh
Zero-point correction 0.290400 Eh
Thermal correction to Energy 0.308482 Eh
Thermal correction to Enthalpy 0.309426 Eh
Thermal correction to Gibbs Free Energy 0.243547 Eh
Sum of electronic and zero-point Energies -823.745532 Eh
Sum of electronic and thermal Energies -823.727449 Eh
Sum of electronic and thermal Enthalpies -823.726505 Eh
Sum of electronic and thermal Free Energies -823.792385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7789 2.2334 0.8443 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5759 -110.0382 -114.1497 5.1862 9.6576 -2.3304

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