GENERAL INFO

Title: 000116641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -896.472825690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1448 -4.4668 1.5784 6.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4040 -106.3387 -125.3074 4.2643 -16.5708 10.5494

JOB |

Energies

Energy Value Units
SCF Done: -896.472765503 Eh
Zero-point correction 0.314612 Eh
Thermal correction to Energy 0.336016 Eh
Thermal correction to Enthalpy 0.336960 Eh
Thermal correction to Gibbs Free Energy 0.261514 Eh
Sum of electronic and zero-point Energies -896.158154 Eh
Sum of electronic and thermal Energies -896.136749 Eh
Sum of electronic and thermal Enthalpies -896.135805 Eh
Sum of electronic and thermal Free Energies -896.211251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0430 -5.3409 1.3561 6.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1308 -113.5870 -125.3823 3.9978 -9.5272 16.9633

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