GENERAL INFO

Title: 000096943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63891
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: -825.012540588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4753 2.4004 0.4898 2.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0848 -101.1561 -124.1033 -2.7128 -0.9622 -1.5171

JOB |

Energies

Energy Value Units
SCF Done: -825.012528113 Eh
Zero-point correction 0.298983 Eh
Thermal correction to Energy 0.316113 Eh
Thermal correction to Enthalpy 0.317057 Eh
Thermal correction to Gibbs Free Energy 0.255338 Eh
Sum of electronic and zero-point Energies -824.713545 Eh
Sum of electronic and thermal Energies -824.696415 Eh
Sum of electronic and thermal Enthalpies -824.695471 Eh
Sum of electronic and thermal Free Energies -824.757190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4403 -2.4138 0.5255 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7258 -101.1459 -123.8965 -2.3831 1.7280 1.6059

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