GENERAL INFO

Title: 000286515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.904439806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9119 2.7546 -0.1559 4.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8970 -95.3849 -106.5472 3.8747 2.9861 2.9123

JOB |

Energies

Energy Value Units
SCF Done: -748.904421995 Eh
Zero-point correction 0.287617 Eh
Thermal correction to Energy 0.304293 Eh
Thermal correction to Enthalpy 0.305237 Eh
Thermal correction to Gibbs Free Energy 0.240655 Eh
Sum of electronic and zero-point Energies -748.616805 Eh
Sum of electronic and thermal Energies -748.600129 Eh
Sum of electronic and thermal Enthalpies -748.599185 Eh
Sum of electronic and thermal Free Energies -748.663767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5833 -3.0412 0.4101 4.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9684 -96.4383 -107.0831 -5.4763 -2.7487 1.5352

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