GENERAL INFO

Title: 000042496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 2
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: -1090.39320813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 -4.6125 -0.6739 4.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6525 -140.2557 -143.9881 -24.1101 -6.1457 -5.6729

JOB |

Energies

Energy Value Units
SCF Done: -1090.39328283 Eh
Zero-point correction 0.416185 Eh
Thermal correction to Energy 0.439815 Eh
Thermal correction to Enthalpy 0.440759 Eh
Thermal correction to Gibbs Free Energy 0.360787 Eh
Sum of electronic and zero-point Energies -1089.977098 Eh
Sum of electronic and thermal Energies -1089.953468 Eh
Sum of electronic and thermal Enthalpies -1089.952524 Eh
Sum of electronic and thermal Free Energies -1090.032496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6779 4.5184 1.2160 4.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4311 -139.7585 -145.4419 22.8540 8.8289 -5.5822

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