GENERAL INFO

Title: 000075950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -860.675940600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3190 -2.4697 0.1552 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9781 -125.3035 -126.8397 -5.2945 -0.3433 0.1317

JOB |

Energies

Energy Value Units
SCF Done: -860.675971288 Eh
Zero-point correction 0.260859 Eh
Thermal correction to Energy 0.277105 Eh
Thermal correction to Enthalpy 0.278049 Eh
Thermal correction to Gibbs Free Energy 0.216891 Eh
Sum of electronic and zero-point Energies -860.415112 Eh
Sum of electronic and thermal Energies -860.398867 Eh
Sum of electronic and thermal Enthalpies -860.397922 Eh
Sum of electronic and thermal Free Energies -860.459080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3502 -2.4579 -0.0035 2.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9247 -125.1604 -126.8274 4.7764 0.0062 -0.0334

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