GENERAL INFO

Title: 000043312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 1
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: -825.002683107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 -2.6793 0.8178 2.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6363 -107.3132 -121.2870 -11.3966 3.1362 -4.4702

JOB |

Energies

Energy Value Units
SCF Done: -825.002634467 Eh
Zero-point correction 0.301421 Eh
Thermal correction to Energy 0.317858 Eh
Thermal correction to Enthalpy 0.318802 Eh
Thermal correction to Gibbs Free Energy 0.255754 Eh
Sum of electronic and zero-point Energies -824.701213 Eh
Sum of electronic and thermal Energies -824.684776 Eh
Sum of electronic and thermal Enthalpies -824.683832 Eh
Sum of electronic and thermal Free Energies -824.746881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0556 2.8041 -0.0350 2.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0819 -105.9352 -122.5924 11.3253 -0.1598 -0.2303

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