GENERAL INFO

Title: 000062370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44368
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: -1000.39110947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4184 1.1505 -1.0044 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0309 -133.4098 -141.6942 -8.0288 8.7848 -1.4823

JOB |

Energies

Energy Value Units
SCF Done: -1000.39114074 Eh
Zero-point correction 0.442675 Eh
Thermal correction to Energy 0.467286 Eh
Thermal correction to Enthalpy 0.468230 Eh
Thermal correction to Gibbs Free Energy 0.383256 Eh
Sum of electronic and zero-point Energies -999.948466 Eh
Sum of electronic and thermal Energies -999.923855 Eh
Sum of electronic and thermal Enthalpies -999.922911 Eh
Sum of electronic and thermal Free Energies -1000.007884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3398 -1.5917 -0.5757 3.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6295 -134.2508 -141.6832 -11.8424 -5.7140 -1.2187

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