GENERAL INFO

Title: 000029602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1110.25626193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8229 -2.1249 0.7404 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5010 -150.3160 -144.9304 -9.0660 -2.5330 3.9254

JOB |

Energies

Energy Value Units
SCF Done: -1110.25621882 Eh
Zero-point correction 0.403986 Eh
Thermal correction to Energy 0.427226 Eh
Thermal correction to Enthalpy 0.428170 Eh
Thermal correction to Gibbs Free Energy 0.345688 Eh
Sum of electronic and zero-point Energies -1109.852232 Eh
Sum of electronic and thermal Energies -1109.828993 Eh
Sum of electronic and thermal Enthalpies -1109.828049 Eh
Sum of electronic and thermal Free Energies -1109.910531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8235 -1.9475 1.1267 2.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9438 -148.6727 -146.6651 -8.7601 -1.0733 4.6753

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