GENERAL INFO

Title: 000045836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 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: -936.965641163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8907 3.4844 0.3405 4.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0118 -125.1341 -128.0829 13.8383 3.1238 -3.1598

JOB |

Energies

Energy Value Units
SCF Done: -936.965561682 Eh
Zero-point correction 0.371053 Eh
Thermal correction to Energy 0.390280 Eh
Thermal correction to Enthalpy 0.391224 Eh
Thermal correction to Gibbs Free Energy 0.322584 Eh
Sum of electronic and zero-point Energies -936.594509 Eh
Sum of electronic and thermal Energies -936.575282 Eh
Sum of electronic and thermal Enthalpies -936.574338 Eh
Sum of electronic and thermal Free Energies -936.642978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9119 3.4820 0.0675 4.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0559 -125.9222 -127.4720 14.2149 2.5529 -3.1096

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