GENERAL INFO

Title: 000041734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -905.862177128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3415 0.3402 -2.2915 2.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7515 -120.1110 -130.7841 7.3291 -0.2193 -6.2816

JOB |

Energies

Energy Value Units
SCF Done: -905.862173275 Eh
Zero-point correction 0.399642 Eh
Thermal correction to Energy 0.419543 Eh
Thermal correction to Enthalpy 0.420488 Eh
Thermal correction to Gibbs Free Energy 0.348037 Eh
Sum of electronic and zero-point Energies -905.462531 Eh
Sum of electronic and thermal Energies -905.442630 Eh
Sum of electronic and thermal Enthalpies -905.441686 Eh
Sum of electronic and thermal Free Energies -905.514136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 -0.3438 -2.2919 2.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7016 -120.1712 -130.9317 7.3021 0.1514 6.2491

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