GENERAL INFO

Title: 000211038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.380723568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9367 2.8469 2.1583 4.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3005 -120.4947 -115.8403 -8.9844 -7.9391 -0.2631

JOB |

Energies

Energy Value Units
SCF Done: -827.380708030 Eh
Zero-point correction 0.342925 Eh
Thermal correction to Energy 0.362653 Eh
Thermal correction to Enthalpy 0.363597 Eh
Thermal correction to Gibbs Free Energy 0.289508 Eh
Sum of electronic and zero-point Energies -827.037783 Eh
Sum of electronic and thermal Energies -827.018055 Eh
Sum of electronic and thermal Enthalpies -827.017111 Eh
Sum of electronic and thermal Free Energies -827.091200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9339 2.9579 -2.0066 4.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1077 -120.8106 -115.3476 8.6174 -7.3675 -0.2537

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