GENERAL INFO

Title: 000209336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122966
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: -902.476699768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8255 -1.6179 0.6943 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5676 -129.6993 -114.7545 -12.2782 -5.4099 -2.7539

JOB |

Energies

Energy Value Units
SCF Done: -902.476653537 Eh
Zero-point correction 0.349480 Eh
Thermal correction to Energy 0.368210 Eh
Thermal correction to Enthalpy 0.369155 Eh
Thermal correction to Gibbs Free Energy 0.299101 Eh
Sum of electronic and zero-point Energies -902.127174 Eh
Sum of electronic and thermal Energies -902.108443 Eh
Sum of electronic and thermal Enthalpies -902.107499 Eh
Sum of electronic and thermal Free Energies -902.177553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8575 -0.0007 -1.7451 1.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4203 -118.5744 -124.7458 9.7693 -8.9204 6.9156

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