GENERAL INFO

Title: 000055870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 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: -898.952970106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0027 -3.8449 -0.5011 4.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8035 -109.9215 -126.9122 10.0364 0.4661 -1.1970

JOB |

Energies

Energy Value Units
SCF Done: -898.952944237 Eh
Zero-point correction 0.282054 Eh
Thermal correction to Energy 0.298847 Eh
Thermal correction to Enthalpy 0.299791 Eh
Thermal correction to Gibbs Free Energy 0.238283 Eh
Sum of electronic and zero-point Energies -898.670890 Eh
Sum of electronic and thermal Energies -898.654097 Eh
Sum of electronic and thermal Enthalpies -898.653153 Eh
Sum of electronic and thermal Free Energies -898.714662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2320 3.6689 0.3811 4.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0415 -108.4182 -126.8580 -8.6978 -0.6187 -0.7964

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