GENERAL INFO

Title: 000211010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O
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: -806.498225678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9182 -0.8642 3.8114 4.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5802 -108.2529 -128.0643 5.9969 3.0405 -3.0456

JOB |

Energies

Energy Value Units
SCF Done: -806.498228289 Eh
Zero-point correction 0.343719 Eh
Thermal correction to Energy 0.364082 Eh
Thermal correction to Enthalpy 0.365026 Eh
Thermal correction to Gibbs Free Energy 0.293293 Eh
Sum of electronic and zero-point Energies -806.154509 Eh
Sum of electronic and thermal Energies -806.134146 Eh
Sum of electronic and thermal Enthalpies -806.133202 Eh
Sum of electronic and thermal Free Energies -806.204936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8798 -1.4902 -3.6331 4.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4854 -108.0278 -129.0040 -4.7138 4.1728 0.4078

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