GENERAL INFO

Title: 000202839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1115.73955072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8629 1.0461 -1.1711 1.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6103 -155.1767 -152.1934 1.2197 1.9285 2.6168

JOB |

Energies

Energy Value Units
SCF Done: -1115.73945774 Eh
Zero-point correction 0.488245 Eh
Thermal correction to Energy 0.511708 Eh
Thermal correction to Enthalpy 0.512652 Eh
Thermal correction to Gibbs Free Energy 0.433849 Eh
Sum of electronic and zero-point Energies -1115.251213 Eh
Sum of electronic and thermal Energies -1115.227750 Eh
Sum of electronic and thermal Enthalpies -1115.226805 Eh
Sum of electronic and thermal Free Energies -1115.305609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8961 0.5113 -1.4657 1.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9914 -150.7125 -156.8234 2.2984 0.4688 0.1721

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