GENERAL INFO

Title: 000215949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O
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: -804.184996113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4493 0.0249 -3.3878 5.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6717 -105.5609 -112.7532 -0.0818 0.8003 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -804.184993926 Eh
Zero-point correction 0.301141 Eh
Thermal correction to Energy 0.320213 Eh
Thermal correction to Enthalpy 0.321157 Eh
Thermal correction to Gibbs Free Energy 0.251579 Eh
Sum of electronic and zero-point Energies -803.883853 Eh
Sum of electronic and thermal Energies -803.864781 Eh
Sum of electronic and thermal Enthalpies -803.863837 Eh
Sum of electronic and thermal Free Energies -803.933415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5123 0.0617 -3.3033 5.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3071 -105.5605 -112.7691 0.0411 0.8479 0.0225

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