GENERAL INFO

Title: 000213671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O
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: -994.449222589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5800 0.3064 -2.8837 4.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8111 -129.5739 -134.3286 0.4528 -7.5980 -4.1154

JOB |

Energies

Energy Value Units
SCF Done: -994.449171181 Eh
Zero-point correction 0.335787 Eh
Thermal correction to Energy 0.355089 Eh
Thermal correction to Enthalpy 0.356033 Eh
Thermal correction to Gibbs Free Energy 0.284007 Eh
Sum of electronic and zero-point Energies -994.113384 Eh
Sum of electronic and thermal Energies -994.094082 Eh
Sum of electronic and thermal Enthalpies -994.093138 Eh
Sum of electronic and thermal Free Energies -994.165164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7328 -0.4207 2.6653 4.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7087 -128.9089 -136.1121 -4.1050 8.3479 -2.4975

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