GENERAL INFO

Title: 000041544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27388
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: -1164.34131405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0671 -0.3607 -1.6303 6.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0528 -146.2822 -144.5713 -0.9053 8.8896 5.0897

JOB |

Energies

Energy Value Units
SCF Done: -1164.34118811 Eh
Zero-point correction 0.398222 Eh
Thermal correction to Energy 0.420769 Eh
Thermal correction to Enthalpy 0.421713 Eh
Thermal correction to Gibbs Free Energy 0.344361 Eh
Sum of electronic and zero-point Energies -1163.942966 Eh
Sum of electronic and thermal Energies -1163.920419 Eh
Sum of electronic and thermal Enthalpies -1163.919475 Eh
Sum of electronic and thermal Free Energies -1163.996827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1601 0.7793 1.0269 6.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0484 -143.8270 -148.6513 -2.0016 -9.6576 4.9732

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