GENERAL INFO

Title: 000145540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1069.77942700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3824 -0.9390 -0.0525 3.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9787 -142.3354 -143.2701 28.8388 -2.3393 0.1490

JOB |

Energies

Energy Value Units
SCF Done: -1069.77940989 Eh
Zero-point correction 0.346668 Eh
Thermal correction to Energy 0.370520 Eh
Thermal correction to Enthalpy 0.371464 Eh
Thermal correction to Gibbs Free Energy 0.288475 Eh
Sum of electronic and zero-point Energies -1069.432742 Eh
Sum of electronic and thermal Energies -1069.408890 Eh
Sum of electronic and thermal Enthalpies -1069.407946 Eh
Sum of electronic and thermal Free Energies -1069.490935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4007 -0.8568 0.1619 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6311 -141.2078 -143.2326 -29.6373 -0.3749 0.0946

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