GENERAL INFO

Title: 000044631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1113.94760482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4450 -6.0157 -0.6298 8.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9250 -129.4595 -139.1295 -7.3176 7.0077 -4.4032

JOB |

Energies

Energy Value Units
SCF Done: -1113.94748423 Eh
Zero-point correction 0.470067 Eh
Thermal correction to Energy 0.494341 Eh
Thermal correction to Enthalpy 0.495285 Eh
Thermal correction to Gibbs Free Energy 0.416470 Eh
Sum of electronic and zero-point Energies -1113.477417 Eh
Sum of electronic and thermal Energies -1113.453143 Eh
Sum of electronic and thermal Enthalpies -1113.452199 Eh
Sum of electronic and thermal Free Energies -1113.531014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1418 -5.4270 1.1219 7.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8183 -129.3528 -140.2369 9.6859 4.5004 3.1651

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