GENERAL INFO

Title: 000156675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 3
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: -1149.51176532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0086 0.6609 1.6702 2.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6642 -148.9784 -149.4711 10.6902 5.9188 -4.1239

JOB |

Energies

Energy Value Units
SCF Done: -1149.51179648 Eh
Zero-point correction 0.433547 Eh
Thermal correction to Energy 0.457156 Eh
Thermal correction to Enthalpy 0.458100 Eh
Thermal correction to Gibbs Free Energy 0.381384 Eh
Sum of electronic and zero-point Energies -1149.078250 Eh
Sum of electronic and thermal Energies -1149.054641 Eh
Sum of electronic and thermal Enthalpies -1149.053697 Eh
Sum of electronic and thermal Free Energies -1149.130413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0489 -0.6271 -1.6581 2.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8327 -149.1405 -149.3600 -10.6603 -6.3906 -3.8720

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