GENERAL INFO

Title: 000058076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1084.47008938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9392 -1.2493 -3.6136 4.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2618 -129.9751 -142.4821 -4.9098 8.1795 5.9412

JOB |

Energies

Energy Value Units
SCF Done: -1084.47008092 Eh
Zero-point correction 0.305092 Eh
Thermal correction to Energy 0.324911 Eh
Thermal correction to Enthalpy 0.325856 Eh
Thermal correction to Gibbs Free Energy 0.255310 Eh
Sum of electronic and zero-point Energies -1084.164989 Eh
Sum of electronic and thermal Energies -1084.145169 Eh
Sum of electronic and thermal Enthalpies -1084.144225 Eh
Sum of electronic and thermal Free Energies -1084.214771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5515 -2.8282 2.9578 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0802 -128.8388 -145.5898 3.8521 7.7535 -3.3929

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