GENERAL INFO

Title: 000063752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1128.45571074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 3.0767 3.4890 4.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1248 -138.5807 -151.2001 -12.3416 5.8170 0.2532

JOB |

Energies

Energy Value Units
SCF Done: -1128.45570710 Eh
Zero-point correction 0.418657 Eh
Thermal correction to Energy 0.443990 Eh
Thermal correction to Enthalpy 0.444934 Eh
Thermal correction to Gibbs Free Energy 0.360589 Eh
Sum of electronic and zero-point Energies -1128.037050 Eh
Sum of electronic and thermal Energies -1128.011717 Eh
Sum of electronic and thermal Enthalpies -1128.010773 Eh
Sum of electronic and thermal Free Energies -1128.095118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5163 -3.1343 3.3990 4.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5911 -144.1545 -151.9969 -15.6170 -5.7066 -0.8869

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