GENERAL INFO

Title: 000290320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182699
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: -806.508687735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 -1.0304 -0.8899 2.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6730 -105.5916 -114.9790 -9.0534 3.3068 0.2224

JOB |

Energies

Energy Value Units
SCF Done: -806.508693862 Eh
Zero-point correction 0.352434 Eh
Thermal correction to Energy 0.368945 Eh
Thermal correction to Enthalpy 0.369889 Eh
Thermal correction to Gibbs Free Energy 0.308472 Eh
Sum of electronic and zero-point Energies -806.156260 Eh
Sum of electronic and thermal Energies -806.139749 Eh
Sum of electronic and thermal Enthalpies -806.138805 Eh
Sum of electronic and thermal Free Energies -806.200222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4966 -0.9872 -0.9089 2.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3043 -105.9399 -115.0182 -9.1505 3.1460 0.4029

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