GENERAL INFO

Title: 000293137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO4
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: -1163.46498122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3492 1.4544 1.3294 5.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7855 -149.8424 -149.5422 7.7892 9.7121 2.2341

JOB |

Energies

Energy Value Units
SCF Done: -1163.46499605 Eh
Zero-point correction 0.307802 Eh
Thermal correction to Energy 0.329063 Eh
Thermal correction to Enthalpy 0.330008 Eh
Thermal correction to Gibbs Free Energy 0.255562 Eh
Sum of electronic and zero-point Energies -1163.157194 Eh
Sum of electronic and thermal Energies -1163.135933 Eh
Sum of electronic and thermal Enthalpies -1163.134988 Eh
Sum of electronic and thermal Free Energies -1163.209434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3085 1.5486 -1.3854 5.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1509 -150.3115 -149.8157 -6.9175 9.1897 -1.8486

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