GENERAL INFO

Title: 000095255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -918.569506131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9301 -0.0644 0.0894 0.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1430 -112.8915 -132.2788 9.0836 0.9594 -1.5409

JOB |

Energies

Energy Value Units
SCF Done: -918.569476495 Eh
Zero-point correction 0.336020 Eh
Thermal correction to Energy 0.356322 Eh
Thermal correction to Enthalpy 0.357266 Eh
Thermal correction to Gibbs Free Energy 0.283862 Eh
Sum of electronic and zero-point Energies -918.233456 Eh
Sum of electronic and thermal Energies -918.213155 Eh
Sum of electronic and thermal Enthalpies -918.212211 Eh
Sum of electronic and thermal Free Energies -918.285614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9354 0.0406 0.0202 0.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8967 -112.5109 -132.1211 9.2178 1.9244 2.6300

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