GENERAL INFO

Title: 000200466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.603160929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3445 -1.4539 1.0722 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5289 -121.5145 -124.2657 7.1089 -0.3236 -0.5627

JOB |

Energies

Energy Value Units
SCF Done: -920.603131213 Eh
Zero-point correction 0.360917 Eh
Thermal correction to Energy 0.383342 Eh
Thermal correction to Enthalpy 0.384286 Eh
Thermal correction to Gibbs Free Energy 0.305259 Eh
Sum of electronic and zero-point Energies -920.242214 Eh
Sum of electronic and thermal Energies -920.219789 Eh
Sum of electronic and thermal Enthalpies -920.218845 Eh
Sum of electronic and thermal Free Energies -920.297872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6095 1.7038 -0.3272 1.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1168 -119.1831 -123.9327 -6.7976 -2.8234 1.6441

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