GENERAL INFO

Title: 000270584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172745
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: -783.412512291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8053 -2.6417 0.0004 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0854 -99.2193 -116.3835 -15.4400 0.0008 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -783.412502321 Eh
Zero-point correction 0.230661 Eh
Thermal correction to Energy 0.243882 Eh
Thermal correction to Enthalpy 0.244827 Eh
Thermal correction to Gibbs Free Energy 0.190945 Eh
Sum of electronic and zero-point Energies -783.181841 Eh
Sum of electronic and thermal Energies -783.168620 Eh
Sum of electronic and thermal Enthalpies -783.167676 Eh
Sum of electronic and thermal Free Energies -783.221558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8269 -2.6185 -0.0004 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2507 -98.8789 -116.3833 15.3263 0.0013 -0.0067

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