GENERAL INFO

Title: 000280344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.922167241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5627 -0.0895 -0.9038 4.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1389 -117.1133 -106.8791 -3.7990 -6.9213 -0.3156

JOB |

Energies

Energy Value Units
SCF Done: -838.922144970 Eh
Zero-point correction 0.258535 Eh
Thermal correction to Energy 0.274409 Eh
Thermal correction to Enthalpy 0.275354 Eh
Thermal correction to Gibbs Free Energy 0.213161 Eh
Sum of electronic and zero-point Energies -838.663610 Eh
Sum of electronic and thermal Energies -838.647735 Eh
Sum of electronic and thermal Enthalpies -838.646791 Eh
Sum of electronic and thermal Free Energies -838.708984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5579 0.9290 -0.0756 4.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0428 -107.0633 -116.8943 6.7670 -1.0324 1.8129

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