GENERAL INFO

Title: 000017479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11705
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: -902.498750206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0421 0.7393 -2.1142 2.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3373 -115.5972 -120.5697 4.6164 -4.7266 -1.9442

JOB |

Energies

Energy Value Units
SCF Done: -902.498697561 Eh
Zero-point correction 0.346233 Eh
Thermal correction to Energy 0.366110 Eh
Thermal correction to Enthalpy 0.367054 Eh
Thermal correction to Gibbs Free Energy 0.294104 Eh
Sum of electronic and zero-point Energies -902.152464 Eh
Sum of electronic and thermal Energies -902.132588 Eh
Sum of electronic and thermal Enthalpies -902.131643 Eh
Sum of electronic and thermal Free Energies -902.204594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3315 0.5476 2.0074 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9461 -117.7977 -121.0007 -3.2687 -3.8865 0.3392

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