GENERAL INFO

Title: 000032462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19574
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: -902.517555814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0356 2.1994 -0.3256 2.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7214 -126.7281 -124.6648 -0.1603 0.0720 0.5193

JOB |

Energies

Energy Value Units
SCF Done: -902.517569081 Eh
Zero-point correction 0.351480 Eh
Thermal correction to Energy 0.369292 Eh
Thermal correction to Enthalpy 0.370236 Eh
Thermal correction to Gibbs Free Energy 0.304487 Eh
Sum of electronic and zero-point Energies -902.166089 Eh
Sum of electronic and thermal Energies -902.148277 Eh
Sum of electronic and thermal Enthalpies -902.147333 Eh
Sum of electronic and thermal Free Energies -902.213082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0202 2.2243 0.1633 2.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1709 -126.9322 -124.5412 0.1820 0.2326 0.0003

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