GENERAL INFO

Title: 000224052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131291
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: -838.783434269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0601 -6.3773 0.1929 6.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1522 -108.2755 -113.6834 -19.6111 -3.0221 -3.0146

JOB |

Energies

Energy Value Units
SCF Done: -838.783473204 Eh
Zero-point correction 0.257677 Eh
Thermal correction to Energy 0.273709 Eh
Thermal correction to Enthalpy 0.274653 Eh
Thermal correction to Gibbs Free Energy 0.214586 Eh
Sum of electronic and zero-point Energies -838.525797 Eh
Sum of electronic and thermal Energies -838.509764 Eh
Sum of electronic and thermal Enthalpies -838.508820 Eh
Sum of electronic and thermal Free Energies -838.568887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9993 -6.2846 1.1561 6.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2833 -107.2084 -115.0556 17.4664 -6.3986 2.2061

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