GENERAL INFO

Title: 000030843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 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: -1150.49593240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8437 3.3829 -1.2361 3.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2099 -167.1536 -155.7398 20.3910 -3.4414 0.3634

JOB |

Energies

Energy Value Units
SCF Done: -1150.49579979 Eh
Zero-point correction 0.441618 Eh
Thermal correction to Energy 0.465086 Eh
Thermal correction to Enthalpy 0.466030 Eh
Thermal correction to Gibbs Free Energy 0.386304 Eh
Sum of electronic and zero-point Energies -1150.054182 Eh
Sum of electronic and thermal Energies -1150.030714 Eh
Sum of electronic and thermal Enthalpies -1150.029770 Eh
Sum of electronic and thermal Free Energies -1150.109496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8911 -3.1149 -1.7835 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0848 -165.3133 -156.6852 19.4672 7.0038 -2.6080

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