GENERAL INFO

Title: 000149254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 2
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: -1123.70877747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7674 -1.0673 -3.4710 5.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7748 -136.7156 -146.9459 -7.6116 4.5052 7.2730

JOB |

Energies

Energy Value Units
SCF Done: -1123.70875051 Eh
Zero-point correction 0.332350 Eh
Thermal correction to Energy 0.354078 Eh
Thermal correction to Enthalpy 0.355022 Eh
Thermal correction to Gibbs Free Energy 0.279183 Eh
Sum of electronic and zero-point Energies -1123.376401 Eh
Sum of electronic and thermal Energies -1123.354672 Eh
Sum of electronic and thermal Enthalpies -1123.353728 Eh
Sum of electronic and thermal Free Energies -1123.429568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4322 -2.8216 2.7632 5.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9257 -135.1536 -150.7155 5.8620 5.4085 -3.3711

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