GENERAL INFO

Title: 000295260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185590
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: -915.204691564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2558 -6.5722 -0.4422 6.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3419 -103.1335 -124.3421 -1.5218 1.3045 1.6985

JOB |

Energies

Energy Value Units
SCF Done: -915.204657585 Eh
Zero-point correction 0.284156 Eh
Thermal correction to Energy 0.303043 Eh
Thermal correction to Enthalpy 0.303987 Eh
Thermal correction to Gibbs Free Energy 0.234646 Eh
Sum of electronic and zero-point Energies -914.920501 Eh
Sum of electronic and thermal Energies -914.901615 Eh
Sum of electronic and thermal Enthalpies -914.900670 Eh
Sum of electronic and thermal Free Energies -914.970012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4116 6.5555 0.0121 6.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0547 -103.6057 -124.5176 1.1980 0.0254 0.0390

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