GENERAL INFO

Title: 000290108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O
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: -956.356454254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3724 -3.2915 -1.1644 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2209 -106.4535 -138.7571 -1.1617 -6.1159 4.8545

JOB |

Energies

Energy Value Units
SCF Done: -956.356563674 Eh
Zero-point correction 0.328424 Eh
Thermal correction to Energy 0.347501 Eh
Thermal correction to Enthalpy 0.348446 Eh
Thermal correction to Gibbs Free Energy 0.281393 Eh
Sum of electronic and zero-point Energies -956.028140 Eh
Sum of electronic and thermal Energies -956.009062 Eh
Sum of electronic and thermal Enthalpies -956.008118 Eh
Sum of electronic and thermal Free Energies -956.075171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6751 -2.9649 1.1240 4.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0398 -107.3180 -138.7187 6.8012 -5.5026 -2.5337

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