GENERAL INFO

Title: 000049723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1070.94321152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5135 -5.2499 0.7863 6.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1393 -131.9188 -147.7309 -17.5524 -12.1447 -7.4355

JOB |

Energies

Energy Value Units
SCF Done: -1070.94320784 Eh
Zero-point correction 0.371887 Eh
Thermal correction to Energy 0.395357 Eh
Thermal correction to Enthalpy 0.396302 Eh
Thermal correction to Gibbs Free Energy 0.314769 Eh
Sum of electronic and zero-point Energies -1070.571321 Eh
Sum of electronic and thermal Energies -1070.547851 Eh
Sum of electronic and thermal Enthalpies -1070.546906 Eh
Sum of electronic and thermal Free Energies -1070.628439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4649 5.0665 1.6844 6.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1755 -135.2784 -144.5994 -20.0636 9.7069 8.6344

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