GENERAL INFO

Title: 000056461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 2
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: -763.915438212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7042 -3.4965 -0.1427 4.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3656 -97.2837 -100.2706 -25.4630 -0.1422 4.0316

JOB |

Energies

Energy Value Units
SCF Done: -763.915416553 Eh
Zero-point correction 0.268293 Eh
Thermal correction to Energy 0.284498 Eh
Thermal correction to Enthalpy 0.285442 Eh
Thermal correction to Gibbs Free Energy 0.221675 Eh
Sum of electronic and zero-point Energies -763.647124 Eh
Sum of electronic and thermal Energies -763.630919 Eh
Sum of electronic and thermal Enthalpies -763.629974 Eh
Sum of electronic and thermal Free Energies -763.693741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6378 3.5317 0.3608 4.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8307 -97.2522 -101.3327 -25.8745 -3.4375 -3.3396

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