GENERAL INFO

Title: 000037678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1077.68547093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9449 -1.9074 -0.5576 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5858 -148.6268 -152.1064 9.8478 -7.3933 2.7518

JOB |

Energies

Energy Value Units
SCF Done: -1077.68543243 Eh
Zero-point correction 0.480786 Eh
Thermal correction to Energy 0.504933 Eh
Thermal correction to Enthalpy 0.505877 Eh
Thermal correction to Gibbs Free Energy 0.424876 Eh
Sum of electronic and zero-point Energies -1077.204647 Eh
Sum of electronic and thermal Energies -1077.180500 Eh
Sum of electronic and thermal Enthalpies -1077.179555 Eh
Sum of electronic and thermal Free Energies -1077.260556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7307 -2.0204 -0.4752 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2603 -146.7186 -151.7239 6.4918 -7.2963 1.5513

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