GENERAL INFO

Title: 000148740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -917.630152201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4468 -1.1184 2.2814 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0591 -120.0136 -121.1725 20.3848 -10.3384 -8.2383

JOB |

Energies

Energy Value Units
SCF Done: -917.630105683 Eh
Zero-point correction 0.329702 Eh
Thermal correction to Energy 0.349458 Eh
Thermal correction to Enthalpy 0.350402 Eh
Thermal correction to Gibbs Free Energy 0.278380 Eh
Sum of electronic and zero-point Energies -917.300403 Eh
Sum of electronic and thermal Energies -917.280648 Eh
Sum of electronic and thermal Enthalpies -917.279703 Eh
Sum of electronic and thermal Free Energies -917.351726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4399 -2.0108 -1.5665 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8671 -115.9519 -126.6242 -22.9848 -2.2460 6.3800

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