GENERAL INFO

Title: 000287864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184604
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: -915.174957125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6229 -1.2350 -1.2200 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8083 -115.3137 -125.9869 -2.8050 -3.0029 -10.1190

JOB |

Energies

Energy Value Units
SCF Done: -915.174860443 Eh
Zero-point correction 0.284231 Eh
Thermal correction to Energy 0.301140 Eh
Thermal correction to Enthalpy 0.302084 Eh
Thermal correction to Gibbs Free Energy 0.237183 Eh
Sum of electronic and zero-point Energies -914.890630 Eh
Sum of electronic and thermal Energies -914.873720 Eh
Sum of electronic and thermal Enthalpies -914.872776 Eh
Sum of electronic and thermal Free Energies -914.937677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5663 -0.8523 1.5710 2.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4391 -120.4086 -121.3035 -1.9650 2.5430 11.7261

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