GENERAL INFO

Title: 000146562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1130.64265645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6224 -0.7200 1.1880 3.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9289 -142.4417 -167.5391 -10.6375 -1.8379 0.7586

JOB |

Energies

Energy Value Units
SCF Done: -1130.64263932 Eh
Zero-point correction 0.449720 Eh
Thermal correction to Energy 0.475888 Eh
Thermal correction to Enthalpy 0.476832 Eh
Thermal correction to Gibbs Free Energy 0.393255 Eh
Sum of electronic and zero-point Energies -1130.192919 Eh
Sum of electronic and thermal Energies -1130.166751 Eh
Sum of electronic and thermal Enthalpies -1130.165807 Eh
Sum of electronic and thermal Free Energies -1130.249385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6353 -0.8536 1.0542 3.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5456 -143.2347 -167.4129 -10.7349 -1.7337 1.6548

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