GENERAL INFO

Title: 000298423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O3
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: -1070.95828890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0256 -0.6387 0.4980 3.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6692 -128.9360 -142.4074 1.3642 2.5668 -4.2887

JOB |

Energies

Energy Value Units
SCF Done: -1070.95831540 Eh
Zero-point correction 0.374614 Eh
Thermal correction to Energy 0.396831 Eh
Thermal correction to Enthalpy 0.397775 Eh
Thermal correction to Gibbs Free Energy 0.320641 Eh
Sum of electronic and zero-point Energies -1070.583702 Eh
Sum of electronic and thermal Energies -1070.561484 Eh
Sum of electronic and thermal Enthalpies -1070.560540 Eh
Sum of electronic and thermal Free Energies -1070.637675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9285 1.0029 -0.4768 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4639 -128.7122 -142.8431 -1.0820 -2.5435 -3.6005

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