GENERAL INFO

Title: 000220498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.776967429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9978 0.3218 -0.0083 1.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9116 -99.0628 -125.0406 -14.6829 0.6775 -0.8587

JOB |

Energies

Energy Value Units
SCF Done: -823.776969761 Eh
Zero-point correction 0.276648 Eh
Thermal correction to Energy 0.293204 Eh
Thermal correction to Enthalpy 0.294148 Eh
Thermal correction to Gibbs Free Energy 0.231035 Eh
Sum of electronic and zero-point Energies -823.500321 Eh
Sum of electronic and thermal Energies -823.483766 Eh
Sum of electronic and thermal Enthalpies -823.482821 Eh
Sum of electronic and thermal Free Energies -823.545935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0011 -0.3116 0.0075 1.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8961 -99.3498 -125.0698 -14.4609 0.0521 0.0027

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