GENERAL INFO

Title: 000036750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1095.38315308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3016 2.2873 -2.3937 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5537 -144.0823 -148.2802 -3.8015 6.5652 -0.1912

JOB |

Energies

Energy Value Units
SCF Done: -1095.38315449 Eh
Zero-point correction 0.432806 Eh
Thermal correction to Energy 0.458587 Eh
Thermal correction to Enthalpy 0.459531 Eh
Thermal correction to Gibbs Free Energy 0.372975 Eh
Sum of electronic and zero-point Energies -1094.950348 Eh
Sum of electronic and thermal Energies -1094.924568 Eh
Sum of electronic and thermal Enthalpies -1094.923624 Eh
Sum of electronic and thermal Free Energies -1095.010180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3729 -2.3697 -2.2398 4.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3771 -144.6752 -147.7236 -4.7558 -6.7081 -0.0138

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