GENERAL INFO

Title: 000238558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145416
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: -804.191541805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4876 2.8650 -0.2979 5.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0554 -110.8576 -110.2927 1.9800 -1.4522 -0.1755

JOB |

Energies

Energy Value Units
SCF Done: -804.191531747 Eh
Zero-point correction 0.302423 Eh
Thermal correction to Energy 0.321112 Eh
Thermal correction to Enthalpy 0.322057 Eh
Thermal correction to Gibbs Free Energy 0.253198 Eh
Sum of electronic and zero-point Energies -803.889109 Eh
Sum of electronic and thermal Energies -803.870419 Eh
Sum of electronic and thermal Enthalpies -803.869475 Eh
Sum of electronic and thermal Free Energies -803.938333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5848 -2.7066 0.3016 5.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7505 -110.4421 -110.3986 -2.2351 1.3406 -0.1318

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