GENERAL INFO

Title: 000157080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -997.007066114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7026 1.0136 0.9257 1.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9673 -130.4418 -138.3655 2.3293 -2.8574 1.5498

JOB |

Energies

Energy Value Units
SCF Done: -997.007082852 Eh
Zero-point correction 0.395693 Eh
Thermal correction to Energy 0.415535 Eh
Thermal correction to Enthalpy 0.416479 Eh
Thermal correction to Gibbs Free Energy 0.348178 Eh
Sum of electronic and zero-point Energies -996.611390 Eh
Sum of electronic and thermal Energies -996.591548 Eh
Sum of electronic and thermal Enthalpies -996.590604 Eh
Sum of electronic and thermal Free Energies -996.658905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7045 -0.9110 -1.0248 1.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7912 -130.8000 -138.0238 -2.6996 2.4817 2.3561

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