GENERAL INFO

Title: 000217871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.320017440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 1.0986 -1.8010 2.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0216 -115.4421 -122.5785 0.1948 0.4591 -1.7482

JOB |

Energies

Energy Value Units
SCF Done: -901.320030715 Eh
Zero-point correction 0.325557 Eh
Thermal correction to Energy 0.344280 Eh
Thermal correction to Enthalpy 0.345224 Eh
Thermal correction to Gibbs Free Energy 0.277424 Eh
Sum of electronic and zero-point Energies -900.994474 Eh
Sum of electronic and thermal Energies -900.975751 Eh
Sum of electronic and thermal Enthalpies -900.974806 Eh
Sum of electronic and thermal Free Energies -901.042607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5630 1.6608 -1.5055 2.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8806 -114.6315 -122.9667 -2.3141 -0.7150 0.0022

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