GENERAL INFO

Title: 000210675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126974
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: -915.179178047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 3.0399 0.4654 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5271 -108.7030 -120.9774 11.6310 -2.8591 2.1838

JOB |

Energies

Energy Value Units
SCF Done: -915.179181168 Eh
Zero-point correction 0.284265 Eh
Thermal correction to Energy 0.302472 Eh
Thermal correction to Enthalpy 0.303416 Eh
Thermal correction to Gibbs Free Energy 0.235797 Eh
Sum of electronic and zero-point Energies -914.894916 Eh
Sum of electronic and thermal Energies -914.876709 Eh
Sum of electronic and thermal Enthalpies -914.875765 Eh
Sum of electronic and thermal Free Energies -914.943384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1875 3.0134 -0.6663 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9130 -109.1361 -120.4699 -12.1861 -2.7121 -2.7019

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