GENERAL INFO

Title: 000076805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -821.408279902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5381 -0.7317 1.7936 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8878 -110.6812 -121.3322 8.4723 -4.4227 7.2515

JOB |

Energies

Energy Value Units
SCF Done: -821.408284306 Eh
Zero-point correction 0.232761 Eh
Thermal correction to Energy 0.246633 Eh
Thermal correction to Enthalpy 0.247577 Eh
Thermal correction to Gibbs Free Energy 0.192006 Eh
Sum of electronic and zero-point Energies -821.175524 Eh
Sum of electronic and thermal Energies -821.161651 Eh
Sum of electronic and thermal Enthalpies -821.160707 Eh
Sum of electronic and thermal Free Energies -821.216278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5493 -0.7025 1.8019 2.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1845 -110.1557 -121.5030 8.7393 -4.5669 7.0115

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