GENERAL INFO

Title: 000281069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.504077213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0243 1.5331 0.0472 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4037 -123.6384 -110.4005 -7.2615 2.8975 -1.4462

JOB |

Energies

Energy Value Units
SCF Done: -902.504104682 Eh
Zero-point correction 0.345675 Eh
Thermal correction to Energy 0.366355 Eh
Thermal correction to Enthalpy 0.367299 Eh
Thermal correction to Gibbs Free Energy 0.293518 Eh
Sum of electronic and zero-point Energies -902.158430 Eh
Sum of electronic and thermal Energies -902.137750 Eh
Sum of electronic and thermal Enthalpies -902.136806 Eh
Sum of electronic and thermal Free Energies -902.210586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6862 1.7122 0.0169 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6760 -131.8033 -111.6295 1.6676 3.5669 2.9554

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