GENERAL INFO

Title: 000216734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
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: -1074.36634933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0315 1.1050 0.8576 2.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5387 -144.0287 -141.6087 8.1028 9.3050 -1.6806

JOB |

Energies

Energy Value Units
SCF Done: -1074.36631368 Eh
Zero-point correction 0.428170 Eh
Thermal correction to Energy 0.451668 Eh
Thermal correction to Enthalpy 0.452612 Eh
Thermal correction to Gibbs Free Energy 0.370914 Eh
Sum of electronic and zero-point Energies -1073.938143 Eh
Sum of electronic and thermal Energies -1073.914645 Eh
Sum of electronic and thermal Enthalpies -1073.913701 Eh
Sum of electronic and thermal Free Energies -1073.995400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0409 1.1671 -0.7460 2.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1521 -144.3074 -141.0501 -8.4432 8.4656 1.4693

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