GENERAL INFO

Title: 000230804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135507
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: -898.946212282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4781 1.0236 -1.4185 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7306 -113.5955 -125.1325 -0.2256 -4.4281 -11.9751

JOB |

Energies

Energy Value Units
SCF Done: -898.946226602 Eh
Zero-point correction 0.280044 Eh
Thermal correction to Energy 0.298216 Eh
Thermal correction to Enthalpy 0.299160 Eh
Thermal correction to Gibbs Free Energy 0.233072 Eh
Sum of electronic and zero-point Energies -898.666183 Eh
Sum of electronic and thermal Energies -898.648010 Eh
Sum of electronic and thermal Enthalpies -898.647066 Eh
Sum of electronic and thermal Free Energies -898.713155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6229 -1.0480 -1.2307 2.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7934 -110.7181 -128.4098 -1.1948 4.8014 9.2174

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