GENERAL INFO

Title: 000141218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -901.068391302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7008 0.2470 -0.0013 2.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9182 -118.6669 -129.6276 12.4504 -0.0288 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -901.068384106 Eh
Zero-point correction 0.308879 Eh
Thermal correction to Energy 0.326199 Eh
Thermal correction to Enthalpy 0.327143 Eh
Thermal correction to Gibbs Free Energy 0.262088 Eh
Sum of electronic and zero-point Energies -900.759505 Eh
Sum of electronic and thermal Energies -900.742185 Eh
Sum of electronic and thermal Enthalpies -900.741241 Eh
Sum of electronic and thermal Free Energies -900.806296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7027 -0.2256 0.0013 2.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4487 -118.8616 -129.6276 -12.2352 0.0274 0.0041

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