GENERAL INFO

Title: 000009413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1276.13770940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9705 -2.1813 2.1628 3.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5223 -166.2865 -166.0721 -2.7753 -9.7535 -2.3222

JOB |

Energies

Energy Value Units
SCF Done: -1276.13776586 Eh
Zero-point correction 0.450588 Eh
Thermal correction to Energy 0.479193 Eh
Thermal correction to Enthalpy 0.480137 Eh
Thermal correction to Gibbs Free Energy 0.388856 Eh
Sum of electronic and zero-point Energies -1275.687178 Eh
Sum of electronic and thermal Energies -1275.658573 Eh
Sum of electronic and thermal Enthalpies -1275.657629 Eh
Sum of electronic and thermal Free Energies -1275.748910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6826 0.6542 1.6584 3.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5713 -174.0928 -166.0004 5.7317 7.3587 -7.2177

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