GENERAL INFO

Title: 000295258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185597
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: -915.210325102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -6.4460 0.0037 6.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3289 -100.2272 -124.1303 0.0041 -3.6266 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -915.210387458 Eh
Zero-point correction 0.285056 Eh
Thermal correction to Energy 0.303614 Eh
Thermal correction to Enthalpy 0.304558 Eh
Thermal correction to Gibbs Free Energy 0.237254 Eh
Sum of electronic and zero-point Energies -914.925331 Eh
Sum of electronic and thermal Energies -914.906773 Eh
Sum of electronic and thermal Enthalpies -914.905829 Eh
Sum of electronic and thermal Free Energies -914.973133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.4460 0.0016 6.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9641 -100.4736 -124.4944 -0.0004 0.1828 -0.0002

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