GENERAL INFO

Title: 000262632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.259822704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7756 1.1476 2.0346 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6686 -107.3311 -111.1639 0.5049 -4.1441 1.0801

JOB |

Energies

Energy Value Units
SCF Done: -751.259711622 Eh
Zero-point correction 0.335673 Eh
Thermal correction to Energy 0.350510 Eh
Thermal correction to Enthalpy 0.351454 Eh
Thermal correction to Gibbs Free Energy 0.293897 Eh
Sum of electronic and zero-point Energies -750.924039 Eh
Sum of electronic and thermal Energies -750.909202 Eh
Sum of electronic and thermal Enthalpies -750.908257 Eh
Sum of electronic and thermal Free Energies -750.965815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 1.4962 -1.7406 2.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5953 -106.8955 -111.4129 -0.6214 -4.6268 0.2143

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