GENERAL INFO

Title: 000295014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185819
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: -804.180056362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0865 3.8641 1.4919 4.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4607 -109.7884 -111.4259 -1.1943 0.8875 -4.0826

JOB |

Energies

Energy Value Units
SCF Done: -804.180036061 Eh
Zero-point correction 0.302995 Eh
Thermal correction to Energy 0.320151 Eh
Thermal correction to Enthalpy 0.321095 Eh
Thermal correction to Gibbs Free Energy 0.256169 Eh
Sum of electronic and zero-point Energies -803.877041 Eh
Sum of electronic and thermal Energies -803.859885 Eh
Sum of electronic and thermal Enthalpies -803.858941 Eh
Sum of electronic and thermal Free Energies -803.923867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1005 3.9833 1.1094 4.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3139 -109.2728 -110.8834 -0.7099 2.0536 -4.3523

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