GENERAL INFO

Title: 000034864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26885
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: -766.106343773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7684 -2.6583 4.4254 5.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4848 -108.5886 -104.6284 4.9218 -3.2362 -0.7602

JOB |

Energies

Energy Value Units
SCF Done: -766.106305116 Eh
Zero-point correction 0.301144 Eh
Thermal correction to Energy 0.316576 Eh
Thermal correction to Enthalpy 0.317520 Eh
Thermal correction to Gibbs Free Energy 0.257494 Eh
Sum of electronic and zero-point Energies -765.805161 Eh
Sum of electronic and thermal Energies -765.789730 Eh
Sum of electronic and thermal Enthalpies -765.788785 Eh
Sum of electronic and thermal Free Energies -765.848811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 -4.9080 -1.1633 5.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7224 -105.2030 -107.2343 -7.0308 1.2129 2.4282

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