GENERAL INFO

Title: 000031534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 3
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: -1143.52504937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0500 0.1280 1.2382 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0590 -153.0279 -151.4528 16.8788 2.7288 -1.1322

JOB |

Energies

Energy Value Units
SCF Done: -1143.52501458 Eh
Zero-point correction 0.322018 Eh
Thermal correction to Energy 0.341972 Eh
Thermal correction to Enthalpy 0.342916 Eh
Thermal correction to Gibbs Free Energy 0.273203 Eh
Sum of electronic and zero-point Energies -1143.202997 Eh
Sum of electronic and thermal Energies -1143.183043 Eh
Sum of electronic and thermal Enthalpies -1143.182098 Eh
Sum of electronic and thermal Free Energies -1143.251812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0384 -0.2465 -1.2478 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7100 -152.6353 -151.0588 -17.7640 0.0174 -1.1340

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