GENERAL INFO

Title: 000021391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14558
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: -1015.22811059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7160 -2.8974 -0.8976 4.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7975 -140.9877 -141.7196 11.3076 -8.2181 -3.9969

JOB |

Energies

Energy Value Units
SCF Done: -1015.22807327 Eh
Zero-point correction 0.409588 Eh
Thermal correction to Energy 0.433051 Eh
Thermal correction to Enthalpy 0.433995 Eh
Thermal correction to Gibbs Free Energy 0.354191 Eh
Sum of electronic and zero-point Energies -1014.818486 Eh
Sum of electronic and thermal Energies -1014.795022 Eh
Sum of electronic and thermal Enthalpies -1014.794078 Eh
Sum of electronic and thermal Free Energies -1014.873882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 3.5524 -1.4903 4.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8626 -148.0051 -141.8049 3.9170 9.0514 1.9851

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