GENERAL INFO

Title: 000215569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NO3
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: -1174.99129459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8087 1.5199 -3.9331 6.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8537 -162.2976 -150.8039 -19.4144 18.9211 2.2369

JOB |

Energies

Energy Value Units
SCF Done: -1174.99125742 Eh
Zero-point correction 0.510809 Eh
Thermal correction to Energy 0.539775 Eh
Thermal correction to Enthalpy 0.540719 Eh
Thermal correction to Gibbs Free Energy 0.449500 Eh
Sum of electronic and zero-point Energies -1174.480448 Eh
Sum of electronic and thermal Energies -1174.451482 Eh
Sum of electronic and thermal Enthalpies -1174.450538 Eh
Sum of electronic and thermal Free Energies -1174.541757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2683 -1.9063 -3.0849 6.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2004 -150.0844 -154.0519 -10.1641 -10.1988 4.1737

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