GENERAL INFO

Title: 000111759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88349
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: -896.532006519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8944 2.0859 2.9459 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8570 -109.9501 -121.4002 -10.7541 3.2402 -7.8270

JOB |

Energies

Energy Value Units
SCF Done: -896.531976542 Eh
Zero-point correction 0.319145 Eh
Thermal correction to Energy 0.339264 Eh
Thermal correction to Enthalpy 0.340208 Eh
Thermal correction to Gibbs Free Energy 0.266786 Eh
Sum of electronic and zero-point Energies -896.212832 Eh
Sum of electronic and thermal Energies -896.192713 Eh
Sum of electronic and thermal Enthalpies -896.191769 Eh
Sum of electronic and thermal Free Energies -896.265190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8564 -1.1228 -3.4403 3.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5502 -106.4508 -124.9803 11.0183 -1.3890 -3.6253

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