GENERAL INFO

Title: 000027698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -977.161106510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7874 5.3334 2.5061 6.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0607 -146.5639 -134.7356 0.9441 1.8733 -4.7126

JOB |

Energies

Energy Value Units
SCF Done: -977.161074672 Eh
Zero-point correction 0.320053 Eh
Thermal correction to Energy 0.340704 Eh
Thermal correction to Enthalpy 0.341648 Eh
Thermal correction to Gibbs Free Energy 0.269098 Eh
Sum of electronic and zero-point Energies -976.841022 Eh
Sum of electronic and thermal Energies -976.820371 Eh
Sum of electronic and thermal Enthalpies -976.819427 Eh
Sum of electronic and thermal Free Energies -976.891977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2880 5.6265 2.1441 6.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8246 -146.6920 -134.0404 3.2593 2.2029 -3.5710

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