GENERAL INFO

Title: 000013968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1033.00437405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1694 0.5683 -1.5641 1.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0452 -135.6343 -135.7524 -1.7353 3.4603 12.5364

JOB |

Energies

Energy Value Units
SCF Done: -1033.00436091 Eh
Zero-point correction 0.370307 Eh
Thermal correction to Energy 0.391633 Eh
Thermal correction to Enthalpy 0.392577 Eh
Thermal correction to Gibbs Free Energy 0.317904 Eh
Sum of electronic and zero-point Energies -1032.634054 Eh
Sum of electronic and thermal Energies -1032.612728 Eh
Sum of electronic and thermal Enthalpies -1032.611784 Eh
Sum of electronic and thermal Free Energies -1032.686457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1944 -0.4730 1.5931 1.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2231 -134.0925 -137.1591 1.7770 -4.0432 12.3138

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