GENERAL INFO

Title: 000041889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27126
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: -766.095379308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2654 -0.3868 0.1541 4.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3932 -93.6965 -105.2214 -6.1912 -1.1549 7.2317

JOB |

Energies

Energy Value Units
SCF Done: -766.095363408 Eh
Zero-point correction 0.295532 Eh
Thermal correction to Energy 0.313870 Eh
Thermal correction to Enthalpy 0.314814 Eh
Thermal correction to Gibbs Free Energy 0.249156 Eh
Sum of electronic and zero-point Energies -765.799831 Eh
Sum of electronic and thermal Energies -765.781494 Eh
Sum of electronic and thermal Enthalpies -765.780550 Eh
Sum of electronic and thermal Free Energies -765.846207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2746 0.3101 0.0323 4.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5631 -90.9079 -107.9537 -6.3781 -0.1020 -3.3765

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