GENERAL INFO

Title: 000095966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1204.68676384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2162 -4.9117 1.2758 6.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8494 -172.3424 -168.0642 -8.0754 7.9172 -15.2892

JOB |

Energies

Energy Value Units
SCF Done: -1204.68668784 Eh
Zero-point correction 0.440631 Eh
Thermal correction to Energy 0.469227 Eh
Thermal correction to Enthalpy 0.470171 Eh
Thermal correction to Gibbs Free Energy 0.377819 Eh
Sum of electronic and zero-point Energies -1204.246057 Eh
Sum of electronic and thermal Energies -1204.217461 Eh
Sum of electronic and thermal Enthalpies -1204.216517 Eh
Sum of electronic and thermal Free Energies -1204.308868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0931 4.9415 1.4530 6.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1186 -174.7974 -165.0249 -4.8982 -11.9218 14.2186

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