GENERAL INFO

Title: 000027016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18811
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: -902.476613975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 -0.2679 0.3311 1.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3736 -115.5517 -125.0870 12.3286 1.5214 1.0729

JOB |

Energies

Energy Value Units
SCF Done: -902.476564475 Eh
Zero-point correction 0.348206 Eh
Thermal correction to Energy 0.367451 Eh
Thermal correction to Enthalpy 0.368396 Eh
Thermal correction to Gibbs Free Energy 0.298922 Eh
Sum of electronic and zero-point Energies -902.128359 Eh
Sum of electronic and thermal Energies -902.109113 Eh
Sum of electronic and thermal Enthalpies -902.108169 Eh
Sum of electronic and thermal Free Energies -902.177642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0296 0.1606 0.3540 1.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6595 -118.1549 -125.1440 11.4039 -1.3252 -0.7006

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