GENERAL INFO

Title: 000068900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1000.41725017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5436 -1.4266 -2.7766 3.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0642 -144.0839 -133.2572 0.0134 -6.4283 -5.1633

JOB |

Energies

Energy Value Units
SCF Done: -1000.41720519 Eh
Zero-point correction 0.443071 Eh
Thermal correction to Energy 0.468057 Eh
Thermal correction to Enthalpy 0.469002 Eh
Thermal correction to Gibbs Free Energy 0.382762 Eh
Sum of electronic and zero-point Energies -999.974134 Eh
Sum of electronic and thermal Energies -999.949148 Eh
Sum of electronic and thermal Enthalpies -999.948204 Eh
Sum of electronic and thermal Free Energies -1000.034443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4197 -1.1283 -2.9307 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5342 -142.8288 -134.8584 1.1380 -5.7003 -6.4938

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