GENERAL INFO

Title: 000037699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1073.15883881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8448 2.1356 1.5384 2.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8788 -137.2177 -150.2618 4.1966 -5.7871 -0.9679

JOB |

Energies

Energy Value Units
SCF Done: -1073.15886797 Eh
Zero-point correction 0.406100 Eh
Thermal correction to Energy 0.427459 Eh
Thermal correction to Enthalpy 0.428404 Eh
Thermal correction to Gibbs Free Energy 0.354663 Eh
Sum of electronic and zero-point Energies -1072.752768 Eh
Sum of electronic and thermal Energies -1072.731409 Eh
Sum of electronic and thermal Enthalpies -1072.730464 Eh
Sum of electronic and thermal Free Energies -1072.804205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9700 2.2223 -1.3270 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5181 -137.1886 -150.2980 -2.5602 -6.4330 2.2217

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