GENERAL INFO

Title: 000049128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29939
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: -1070.97745117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 -3.2719 -0.2496 3.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1480 -134.4048 -134.6076 2.9003 -3.6832 3.1147

JOB |

Energies

Energy Value Units
SCF Done: -1070.97744753 Eh
Zero-point correction 0.375426 Eh
Thermal correction to Energy 0.396439 Eh
Thermal correction to Enthalpy 0.397383 Eh
Thermal correction to Gibbs Free Energy 0.322394 Eh
Sum of electronic and zero-point Energies -1070.602022 Eh
Sum of electronic and thermal Energies -1070.581009 Eh
Sum of electronic and thermal Enthalpies -1070.580065 Eh
Sum of electronic and thermal Free Energies -1070.655053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8920 3.3323 -0.0929 3.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8080 -133.4144 -135.1260 2.4164 4.3967 -2.7700

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