GENERAL INFO

Title: 000242398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -839.984359976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7899 2.3398 -0.3118 2.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5105 -95.1026 -116.0780 1.5714 -3.7907 0.4346

JOB |

Energies

Energy Value Units
SCF Done: -839.984361226 Eh
Zero-point correction 0.277466 Eh
Thermal correction to Energy 0.295616 Eh
Thermal correction to Enthalpy 0.296560 Eh
Thermal correction to Gibbs Free Energy 0.229910 Eh
Sum of electronic and zero-point Energies -839.706895 Eh
Sum of electronic and thermal Energies -839.688745 Eh
Sum of electronic and thermal Enthalpies -839.687801 Eh
Sum of electronic and thermal Free Energies -839.754451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8115 -2.3400 0.2486 2.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7061 -95.3237 -116.0775 -1.3307 3.6376 1.0367

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