GENERAL INFO

Title: 000295074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185757
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: -804.203263848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4355 -4.8248 -0.0657 4.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3275 -101.0719 -120.0303 -2.6230 0.3201 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -804.203248193 Eh
Zero-point correction 0.302865 Eh
Thermal correction to Energy 0.320570 Eh
Thermal correction to Enthalpy 0.321514 Eh
Thermal correction to Gibbs Free Energy 0.256222 Eh
Sum of electronic and zero-point Energies -803.900383 Eh
Sum of electronic and thermal Energies -803.882678 Eh
Sum of electronic and thermal Enthalpies -803.881734 Eh
Sum of electronic and thermal Free Energies -803.947026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 4.8285 0.0635 4.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3158 -101.5155 -120.0293 2.8326 -0.3346 -0.0262

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