GENERAL INFO

Title: 000240066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.227516577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0036 4.6673 0.7416 4.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6386 -121.8710 -127.8834 14.6159 1.3688 -1.1460

JOB |

Energies

Energy Value Units
SCF Done: -954.227478845 Eh
Zero-point correction 0.298456 Eh
Thermal correction to Energy 0.317383 Eh
Thermal correction to Enthalpy 0.318327 Eh
Thermal correction to Gibbs Free Energy 0.247455 Eh
Sum of electronic and zero-point Energies -953.929023 Eh
Sum of electronic and thermal Energies -953.910096 Eh
Sum of electronic and thermal Enthalpies -953.909151 Eh
Sum of electronic and thermal Free Energies -953.980024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2251 -4.2431 -1.9584 4.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4247 -123.1983 -128.1262 -12.5329 -5.0679 0.1732

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