GENERAL INFO

Title: 000182015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 N 1 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: -1202.43058824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0194 -3.0675 0.1905 3.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8401 -160.9700 -165.9933 -7.3377 0.3628 0.3270

JOB |

Energies

Energy Value Units
SCF Done: -1202.43064450 Eh
Zero-point correction 0.322188 Eh
Thermal correction to Energy 0.342980 Eh
Thermal correction to Enthalpy 0.343924 Eh
Thermal correction to Gibbs Free Energy 0.270989 Eh
Sum of electronic and zero-point Energies -1202.108457 Eh
Sum of electronic and thermal Energies -1202.087664 Eh
Sum of electronic and thermal Enthalpies -1202.086720 Eh
Sum of electronic and thermal Free Energies -1202.159656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1616 -2.9745 0.0206 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4860 -160.0666 -165.9397 -9.3299 -0.0190 0.0992

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