GENERAL INFO

Title: 000201293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -901.288833835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1835 2.3429 0.9253 2.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5665 -113.9535 -115.1353 8.6387 13.5974 -3.1334

JOB |

Energies

Energy Value Units
SCF Done: -901.288875334 Eh
Zero-point correction 0.325424 Eh
Thermal correction to Energy 0.344555 Eh
Thermal correction to Enthalpy 0.345500 Eh
Thermal correction to Gibbs Free Energy 0.276355 Eh
Sum of electronic and zero-point Energies -900.963451 Eh
Sum of electronic and thermal Energies -900.944320 Eh
Sum of electronic and thermal Enthalpies -900.943376 Eh
Sum of electronic and thermal Free Energies -901.012520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1319 -2.3613 0.9427 2.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5992 -114.4700 -115.9035 8.7991 -13.6451 3.5952

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