GENERAL INFO

Title: 000295003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185828
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: -804.188713116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6879 2.9653 0.1175 4.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2360 -109.9269 -110.1988 1.4430 -3.4817 -0.8743

JOB |

Energies

Energy Value Units
SCF Done: -804.188716390 Eh
Zero-point correction 0.303564 Eh
Thermal correction to Energy 0.321607 Eh
Thermal correction to Enthalpy 0.322552 Eh
Thermal correction to Gibbs Free Energy 0.255539 Eh
Sum of electronic and zero-point Energies -803.885153 Eh
Sum of electronic and thermal Energies -803.867109 Eh
Sum of electronic and thermal Enthalpies -803.866165 Eh
Sum of electronic and thermal Free Energies -803.933178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6386 -3.0275 0.0740 4.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0737 -109.4436 -110.6340 1.3930 3.0993 0.7273

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