GENERAL INFO

Title: 000028792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 2
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: -1136.81881527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8220 0.6386 -1.1878 1.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0011 -157.3803 -153.5523 -1.8811 -0.6655 2.4036

JOB |

Energies

Energy Value Units
SCF Done: -1136.81880125 Eh
Zero-point correction 0.495047 Eh
Thermal correction to Energy 0.521557 Eh
Thermal correction to Enthalpy 0.522502 Eh
Thermal correction to Gibbs Free Energy 0.432014 Eh
Sum of electronic and zero-point Energies -1136.323754 Eh
Sum of electronic and thermal Energies -1136.297244 Eh
Sum of electronic and thermal Enthalpies -1136.296300 Eh
Sum of electronic and thermal Free Energies -1136.386788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7955 0.0866 -1.3614 1.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5997 -154.4594 -156.1835 -2.1575 0.2242 3.0127

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