GENERAL INFO

Title: 000060919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 7 O 1
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: -1345.76251663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 2.7739 1.1792 3.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7476 -169.1496 -180.8735 4.6566 -7.5707 -0.7810

JOB |

Energies

Energy Value Units
SCF Done: -1345.76251940 Eh
Zero-point correction 0.403259 Eh
Thermal correction to Energy 0.429777 Eh
Thermal correction to Enthalpy 0.430721 Eh
Thermal correction to Gibbs Free Energy 0.342386 Eh
Sum of electronic and zero-point Energies -1345.359260 Eh
Sum of electronic and thermal Energies -1345.332742 Eh
Sum of electronic and thermal Enthalpies -1345.331798 Eh
Sum of electronic and thermal Free Energies -1345.420134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2386 2.9508 -0.5819 3.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9487 -174.0114 -177.1426 0.4350 -7.4831 -6.2971

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