GENERAL INFO

Title: 000039989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25918
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: -902.509401459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3693 1.0455 0.1376 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0942 -102.8096 -122.2182 -0.3629 4.6397 -4.4389

JOB |

Energies

Energy Value Units
SCF Done: -902.509429522 Eh
Zero-point correction 0.346652 Eh
Thermal correction to Energy 0.367283 Eh
Thermal correction to Enthalpy 0.368227 Eh
Thermal correction to Gibbs Free Energy 0.293315 Eh
Sum of electronic and zero-point Energies -902.162778 Eh
Sum of electronic and thermal Energies -902.142146 Eh
Sum of electronic and thermal Enthalpies -902.141202 Eh
Sum of electronic and thermal Free Energies -902.216115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4213 -0.9049 -0.2071 2.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5091 -103.1729 -122.4253 2.6492 -5.6571 -4.5006

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