GENERAL INFO

Title: 000279619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O
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: -766.104213538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4557 -1.8095 -0.3199 3.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4599 -101.8389 -105.8869 7.6888 -3.4603 -4.0840

JOB |

Energies

Energy Value Units
SCF Done: -766.104239963 Eh
Zero-point correction 0.301130 Eh
Thermal correction to Energy 0.316176 Eh
Thermal correction to Enthalpy 0.317120 Eh
Thermal correction to Gibbs Free Energy 0.258627 Eh
Sum of electronic and zero-point Energies -765.803109 Eh
Sum of electronic and thermal Energies -765.788064 Eh
Sum of electronic and thermal Enthalpies -765.787120 Eh
Sum of electronic and thermal Free Energies -765.845613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6393 1.1174 -0.9074 3.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2224 -97.6022 -108.2487 6.8766 -0.0811 0.8131

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