GENERAL INFO

Title: 000066663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39259
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: -1000.40995825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2026 4.2189 -4.7803 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0581 -147.4591 -150.3733 2.0646 4.9367 1.3986

JOB |

Energies

Energy Value Units
SCF Done: -1000.40998042 Eh
Zero-point correction 0.443385 Eh
Thermal correction to Energy 0.468284 Eh
Thermal correction to Enthalpy 0.469229 Eh
Thermal correction to Gibbs Free Energy 0.387370 Eh
Sum of electronic and zero-point Energies -999.966596 Eh
Sum of electronic and thermal Energies -999.941696 Eh
Sum of electronic and thermal Enthalpies -999.940752 Eh
Sum of electronic and thermal Free Energies -1000.022610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -6.3791 0.0123 6.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7387 -151.0940 -147.5970 0.0595 -2.4886 0.0450

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