GENERAL INFO

Title: 000041545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1164.33600434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8100 -6.6081 0.9374 8.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5699 -137.6818 -155.2706 -9.9856 -2.0661 3.9123

JOB |

Energies

Energy Value Units
SCF Done: -1164.33602299 Eh
Zero-point correction 0.397045 Eh
Thermal correction to Energy 0.421112 Eh
Thermal correction to Enthalpy 0.422057 Eh
Thermal correction to Gibbs Free Energy 0.340427 Eh
Sum of electronic and zero-point Energies -1163.938978 Eh
Sum of electronic and thermal Energies -1163.914911 Eh
Sum of electronic and thermal Enthalpies -1163.913966 Eh
Sum of electronic and thermal Free Energies -1163.995596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2356 6.0105 -1.8143 8.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4836 -135.6215 -155.8544 7.9683 1.0335 -0.0605

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