GENERAL INFO

Title: 000226507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO
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: -783.363885409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -0.7427 0.0000 0.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3123 -96.0984 -116.6094 -2.0427 0.0002 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -783.363885209 Eh
Zero-point correction 0.228801 Eh
Thermal correction to Energy 0.242262 Eh
Thermal correction to Enthalpy 0.243206 Eh
Thermal correction to Gibbs Free Energy 0.187950 Eh
Sum of electronic and zero-point Energies -783.135084 Eh
Sum of electronic and thermal Energies -783.121624 Eh
Sum of electronic and thermal Enthalpies -783.120679 Eh
Sum of electronic and thermal Free Energies -783.175935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 0.7427 0.0000 0.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3087 -96.1247 -116.6094 2.0485 -0.0002 -0.0015

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