GENERAL INFO

Title: 000113641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1090.35887463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5861 -3.9005 1.2405 12.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4910 -128.2717 -153.7826 5.5933 -4.8178 10.2050

JOB |

Energies

Energy Value Units
SCF Done: -1090.35876618 Eh
Zero-point correction 0.410355 Eh
Thermal correction to Energy 0.435520 Eh
Thermal correction to Enthalpy 0.436464 Eh
Thermal correction to Gibbs Free Energy 0.352635 Eh
Sum of electronic and zero-point Energies -1089.948411 Eh
Sum of electronic and thermal Energies -1089.923246 Eh
Sum of electronic and thermal Enthalpies -1089.922302 Eh
Sum of electronic and thermal Free Energies -1090.006131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9366 -2.1545 1.9690 12.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0957 -125.2703 -156.0680 0.8917 -7.5435 7.1623

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