GENERAL INFO

Title: 000271944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171660
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: -994.433274123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1618 -1.9658 -4.2277 4.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0880 -134.0708 -143.4615 3.0539 -7.9982 1.2363

JOB |

Energies

Energy Value Units
SCF Done: -994.433288918 Eh
Zero-point correction 0.333724 Eh
Thermal correction to Energy 0.352677 Eh
Thermal correction to Enthalpy 0.353621 Eh
Thermal correction to Gibbs Free Energy 0.284237 Eh
Sum of electronic and zero-point Energies -994.099565 Eh
Sum of electronic and thermal Energies -994.080612 Eh
Sum of electronic and thermal Enthalpies -994.079668 Eh
Sum of electronic and thermal Free Energies -994.149052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 4.1275 -2.1676 4.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5668 -135.9171 -141.7907 -3.3804 6.8578 4.0667

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