GENERAL INFO

Title: 000267337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O
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: -804.199674593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3434 -1.5380 -3.5263 3.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7182 -109.2773 -108.4461 -2.1044 0.2649 4.9586

JOB |

Energies

Energy Value Units
SCF Done: -804.199697678 Eh
Zero-point correction 0.302591 Eh
Thermal correction to Energy 0.321150 Eh
Thermal correction to Enthalpy 0.322094 Eh
Thermal correction to Gibbs Free Energy 0.254300 Eh
Sum of electronic and zero-point Energies -803.897107 Eh
Sum of electronic and thermal Energies -803.878548 Eh
Sum of electronic and thermal Enthalpies -803.877603 Eh
Sum of electronic and thermal Free Energies -803.945397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2607 2.9461 2.4839 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5901 -105.2665 -112.6319 1.6084 -0.8622 3.3841

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