GENERAL INFO

Title: 000189462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 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: -1013.14435195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8617 2.9985 0.2460 4.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9621 -127.8404 -144.4615 -7.9921 1.0771 -2.7019

JOB |

Energies

Energy Value Units
SCF Done: -1013.14437035 Eh
Zero-point correction 0.301549 Eh
Thermal correction to Energy 0.319220 Eh
Thermal correction to Enthalpy 0.320164 Eh
Thermal correction to Gibbs Free Energy 0.256528 Eh
Sum of electronic and zero-point Energies -1012.842822 Eh
Sum of electronic and thermal Energies -1012.825151 Eh
Sum of electronic and thermal Enthalpies -1012.824206 Eh
Sum of electronic and thermal Free Energies -1012.887842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9871 2.8352 0.1766 4.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6854 -126.7111 -144.6335 -7.5044 0.1877 -1.9260

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