GENERAL INFO

Title: 000158115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
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: -902.467633966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0494 3.5155 0.6790 4.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2147 -126.1118 -123.9838 -8.6456 0.1339 -4.3360

JOB |

Energies

Energy Value Units
SCF Done: -902.467708679 Eh
Zero-point correction 0.341815 Eh
Thermal correction to Energy 0.364087 Eh
Thermal correction to Enthalpy 0.365031 Eh
Thermal correction to Gibbs Free Energy 0.288706 Eh
Sum of electronic and zero-point Energies -902.125894 Eh
Sum of electronic and thermal Energies -902.103622 Eh
Sum of electronic and thermal Enthalpies -902.102678 Eh
Sum of electronic and thermal Free Energies -902.179003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3269 -2.5528 -2.2564 4.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7607 -122.6412 -128.9224 5.9867 3.1624 -3.7836

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