GENERAL INFO

Title: 000099682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 1
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: -746.480349759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0497 2.8498 -2.2289 3.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0217 -101.8331 -105.3360 -1.9155 0.6748 3.0600

JOB |

Energies

Energy Value Units
SCF Done: -746.480328673 Eh
Zero-point correction 0.244298 Eh
Thermal correction to Energy 0.258387 Eh
Thermal correction to Enthalpy 0.259331 Eh
Thermal correction to Gibbs Free Energy 0.202585 Eh
Sum of electronic and zero-point Energies -746.236030 Eh
Sum of electronic and thermal Energies -746.221941 Eh
Sum of electronic and thermal Enthalpies -746.220997 Eh
Sum of electronic and thermal Free Energies -746.277743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9776 3.3289 1.4673 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1133 -103.7826 -103.3703 2.1902 0.8475 -3.2723

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