GENERAL INFO

Title: 000104284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 3 O 4
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: -1427.47588099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9124 -0.4098 0.8025 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7649 -192.1175 -189.5349 -2.6112 -8.5179 0.1617

JOB |

Energies

Energy Value Units
SCF Done: -1427.47586869 Eh
Zero-point correction 0.387035 Eh
Thermal correction to Energy 0.413470 Eh
Thermal correction to Enthalpy 0.414414 Eh
Thermal correction to Gibbs Free Energy 0.328520 Eh
Sum of electronic and zero-point Energies -1427.088833 Eh
Sum of electronic and thermal Energies -1427.062399 Eh
Sum of electronic and thermal Enthalpies -1427.061455 Eh
Sum of electronic and thermal Free Energies -1427.147348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 -0.3898 -0.8059 2.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0947 -192.0839 -189.4302 3.1619 -8.4704 -0.2945

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