GENERAL INFO

Title: 000075623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -994.697996162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3963 0.3603 -1.1221 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2376 -137.4857 -132.4364 -12.2389 5.7558 -6.3418

JOB |

Energies

Energy Value Units
SCF Done: -994.697981546 Eh
Zero-point correction 0.347961 Eh
Thermal correction to Energy 0.369207 Eh
Thermal correction to Enthalpy 0.370151 Eh
Thermal correction to Gibbs Free Energy 0.294949 Eh
Sum of electronic and zero-point Energies -994.350021 Eh
Sum of electronic and thermal Energies -994.328775 Eh
Sum of electronic and thermal Enthalpies -994.327831 Eh
Sum of electronic and thermal Free Energies -994.403032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3947 0.7257 -0.9342 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3249 -140.8238 -129.6557 -2.6944 -12.9626 -4.1230

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