GENERAL INFO

Title: 000276277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172586
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: -902.547343567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 0.6571 2.0199 2.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3390 -130.7029 -117.4609 -0.9893 -6.3195 4.7391

JOB |

Energies

Energy Value Units
SCF Done: -902.547303315 Eh
Zero-point correction 0.346755 Eh
Thermal correction to Energy 0.366492 Eh
Thermal correction to Enthalpy 0.367436 Eh
Thermal correction to Gibbs Free Energy 0.296301 Eh
Sum of electronic and zero-point Energies -902.200548 Eh
Sum of electronic and thermal Energies -902.180811 Eh
Sum of electronic and thermal Enthalpies -902.179867 Eh
Sum of electronic and thermal Free Energies -902.251003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2333 -0.8515 -1.9444 2.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7242 -129.5681 -117.9605 0.0186 7.1433 5.8151

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