GENERAL INFO

Title: 000133364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 1
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: -766.137157180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8759 -5.3681 -2.4302 6.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6455 -103.2658 -112.1747 8.6471 15.4510 -9.2146

JOB |

Energies

Energy Value Units
SCF Done: -766.137081266 Eh
Zero-point correction 0.301798 Eh
Thermal correction to Energy 0.317686 Eh
Thermal correction to Enthalpy 0.318630 Eh
Thermal correction to Gibbs Free Energy 0.256319 Eh
Sum of electronic and zero-point Energies -765.835283 Eh
Sum of electronic and thermal Energies -765.819395 Eh
Sum of electronic and thermal Enthalpies -765.818451 Eh
Sum of electronic and thermal Free Energies -765.880762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9770 -4.9990 3.0564 6.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3888 -101.3279 -114.1773 -6.0382 16.1167 7.7205

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