GENERAL INFO

Title: 000287128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO
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: -860.615856863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6283 -2.9360 -0.0045 3.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1040 -122.4437 -119.3717 2.1277 -0.0248 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -860.615901729 Eh
Zero-point correction 0.261677 Eh
Thermal correction to Energy 0.276457 Eh
Thermal correction to Enthalpy 0.277401 Eh
Thermal correction to Gibbs Free Energy 0.219621 Eh
Sum of electronic and zero-point Energies -860.354225 Eh
Sum of electronic and thermal Energies -860.339445 Eh
Sum of electronic and thermal Enthalpies -860.338501 Eh
Sum of electronic and thermal Free Energies -860.396280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4075 3.0481 0.0029 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6657 -122.0242 -119.3719 -4.0687 0.0240 0.0319

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