GENERAL INFO

Title: 000233948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3
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: -915.233155493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 7.0121 -0.6428 7.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5884 -115.4003 -118.6325 0.5672 -6.9493 3.9937

JOB |

Energies

Energy Value Units
SCF Done: -915.233229671 Eh
Zero-point correction 0.283711 Eh
Thermal correction to Energy 0.302516 Eh
Thermal correction to Enthalpy 0.303460 Eh
Thermal correction to Gibbs Free Energy 0.234324 Eh
Sum of electronic and zero-point Energies -914.949518 Eh
Sum of electronic and thermal Energies -914.930714 Eh
Sum of electronic and thermal Enthalpies -914.929770 Eh
Sum of electronic and thermal Free Energies -914.998906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6455 6.8785 1.3609 7.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2142 -115.4090 -120.0367 1.1969 -6.2924 -4.2624

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