GENERAL INFO

Title: 000229538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20N2O
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: -1223.99918658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5559 -3.4495 0.3746 3.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1167 -154.5639 -177.1729 -9.0946 -1.5015 -1.8478

JOB |

Energies

Energy Value Units
SCF Done: -1223.99915606 Eh
Zero-point correction 0.390279 Eh
Thermal correction to Energy 0.414817 Eh
Thermal correction to Enthalpy 0.415761 Eh
Thermal correction to Gibbs Free Energy 0.331947 Eh
Sum of electronic and zero-point Energies -1223.608877 Eh
Sum of electronic and thermal Energies -1223.584339 Eh
Sum of electronic and thermal Enthalpies -1223.583395 Eh
Sum of electronic and thermal Free Energies -1223.667209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5433 3.4716 -0.1637 3.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9736 -154.5196 -177.3537 9.2384 1.4213 -0.4674

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