GENERAL INFO

Title: 000270038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.880966326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9740 1.4774 -0.8911 3.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8192 -97.5987 -106.6543 -7.6350 5.8805 -11.1484

JOB |

Energies

Energy Value Units
SCF Done: -764.880942706 Eh
Zero-point correction 0.273908 Eh
Thermal correction to Energy 0.290878 Eh
Thermal correction to Enthalpy 0.291822 Eh
Thermal correction to Gibbs Free Energy 0.227720 Eh
Sum of electronic and zero-point Energies -764.607035 Eh
Sum of electronic and thermal Energies -764.590065 Eh
Sum of electronic and thermal Enthalpies -764.589121 Eh
Sum of electronic and thermal Free Energies -764.653223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9632 1.7432 0.0269 3.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4529 -90.4512 -114.1626 -9.8368 0.0377 0.0281

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