GENERAL INFO

Title: 000203142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 4
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: -1146.16608873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6389 1.3866 0.8662 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2141 -136.1379 -151.2786 9.9528 5.5706 4.0711

JOB |

Energies

Energy Value Units
SCF Done: -1146.16606670 Eh
Zero-point correction 0.377473 Eh
Thermal correction to Energy 0.402278 Eh
Thermal correction to Enthalpy 0.403222 Eh
Thermal correction to Gibbs Free Energy 0.317246 Eh
Sum of electronic and zero-point Energies -1145.788594 Eh
Sum of electronic and thermal Energies -1145.763789 Eh
Sum of electronic and thermal Enthalpies -1145.762845 Eh
Sum of electronic and thermal Free Energies -1145.848820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6536 1.5991 0.0853 3.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1106 -136.5624 -150.8224 12.1464 -0.4314 -4.5938

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