GENERAL INFO

Title: 000244748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O
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: -1032.45061649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 -2.5570 -0.4941 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0659 -148.7563 -141.7572 -5.3502 -3.5299 -3.3120

JOB |

Energies

Energy Value Units
SCF Done: -1032.45061957 Eh
Zero-point correction 0.338351 Eh
Thermal correction to Energy 0.358725 Eh
Thermal correction to Enthalpy 0.359669 Eh
Thermal correction to Gibbs Free Energy 0.285929 Eh
Sum of electronic and zero-point Energies -1032.112268 Eh
Sum of electronic and thermal Energies -1032.091895 Eh
Sum of electronic and thermal Enthalpies -1032.090951 Eh
Sum of electronic and thermal Free Energies -1032.164691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0266 2.7367 0.1589 2.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1356 -151.2043 -141.1231 2.0478 1.5183 -2.7002

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