GENERAL INFO

Title: 000049974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1055.65851510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7706 1.6680 1.2330 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7609 -157.3151 -148.2468 9.7970 -13.8973 4.9435

JOB |

Energies

Energy Value Units
SCF Done: -1055.65856738 Eh
Zero-point correction 0.461087 Eh
Thermal correction to Energy 0.485312 Eh
Thermal correction to Enthalpy 0.486256 Eh
Thermal correction to Gibbs Free Energy 0.405505 Eh
Sum of electronic and zero-point Energies -1055.197481 Eh
Sum of electronic and thermal Energies -1055.173256 Eh
Sum of electronic and thermal Enthalpies -1055.172312 Eh
Sum of electronic and thermal Free Energies -1055.253063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6676 -0.3095 2.2758 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1208 -158.1319 -149.1753 16.1165 1.4231 6.0188

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