GENERAL INFO

Title: 000047692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1015.23382007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0664 1.7763 3.4363 3.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0580 -138.7267 -143.2468 9.5668 3.9127 -2.8545

JOB |

Energies

Energy Value Units
SCF Done: -1015.23381833 Eh
Zero-point correction 0.410778 Eh
Thermal correction to Energy 0.433462 Eh
Thermal correction to Enthalpy 0.434406 Eh
Thermal correction to Gibbs Free Energy 0.357263 Eh
Sum of electronic and zero-point Energies -1014.823040 Eh
Sum of electronic and thermal Energies -1014.800356 Eh
Sum of electronic and thermal Enthalpies -1014.799412 Eh
Sum of electronic and thermal Free Energies -1014.876556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 1.8104 -3.4181 3.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9822 -139.0349 -143.2588 -9.2968 3.2635 3.0010

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