GENERAL INFO

Title: 000005639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 5 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: -1277.30026575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9415 -7.3266 -1.8360 9.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3064 -165.5571 -158.5465 20.4496 -9.3106 -1.1637

JOB |

Energies

Energy Value Units
SCF Done: -1277.30023237 Eh
Zero-point correction 0.474964 Eh
Thermal correction to Energy 0.503050 Eh
Thermal correction to Enthalpy 0.503994 Eh
Thermal correction to Gibbs Free Energy 0.412768 Eh
Sum of electronic and zero-point Energies -1276.825269 Eh
Sum of electronic and thermal Energies -1276.797182 Eh
Sum of electronic and thermal Enthalpies -1276.796238 Eh
Sum of electronic and thermal Free Energies -1276.887464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9466 -7.4957 0.9040 9.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8841 -166.5569 -158.3846 -19.0405 -11.7611 0.4307

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