GENERAL INFO

Title: 000213330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.954660012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6365 -0.7119 2.4506 3.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1711 -109.8728 -117.9348 -0.8987 -8.7172 -1.1397

JOB |

Energies

Energy Value Units
SCF Done: -898.954643227 Eh
Zero-point correction 0.280542 Eh
Thermal correction to Energy 0.298457 Eh
Thermal correction to Enthalpy 0.299401 Eh
Thermal correction to Gibbs Free Energy 0.233310 Eh
Sum of electronic and zero-point Energies -898.674101 Eh
Sum of electronic and thermal Energies -898.656187 Eh
Sum of electronic and thermal Enthalpies -898.655243 Eh
Sum of electronic and thermal Free Energies -898.721333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 1.3488 1.8750 3.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7075 -109.5686 -121.9211 0.0146 7.2208 0.7982

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