GENERAL INFO

Title: 000200320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2
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: -827.585283362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5808 -0.3855 -2.4616 2.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1897 -113.2949 -117.0510 -4.1425 -1.7484 1.7407

JOB |

Energies

Energy Value Units
SCF Done: -827.585236760 Eh
Zero-point correction 0.356701 Eh
Thermal correction to Energy 0.375844 Eh
Thermal correction to Enthalpy 0.376789 Eh
Thermal correction to Gibbs Free Energy 0.307692 Eh
Sum of electronic and zero-point Energies -827.228536 Eh
Sum of electronic and thermal Energies -827.209392 Eh
Sum of electronic and thermal Enthalpies -827.208448 Eh
Sum of electronic and thermal Free Energies -827.277545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4138 0.0504 2.5241 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4230 -114.9159 -115.4273 2.9856 -3.3660 -1.9121

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