GENERAL INFO

Title: 000086811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 O 5
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: -1255.59060875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4299 3.0200 3.4991 4.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7641 -159.0145 -163.1900 17.5792 -51.1062 3.9635

JOB |

Energies

Energy Value Units
SCF Done: -1255.59063490 Eh
Zero-point correction 0.320019 Eh
Thermal correction to Energy 0.342985 Eh
Thermal correction to Enthalpy 0.343929 Eh
Thermal correction to Gibbs Free Energy 0.263405 Eh
Sum of electronic and zero-point Energies -1255.270616 Eh
Sum of electronic and thermal Energies -1255.247650 Eh
Sum of electronic and thermal Enthalpies -1255.246706 Eh
Sum of electronic and thermal Free Energies -1255.327230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7506 -1.9809 -4.0520 4.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7555 -155.1071 -158.1274 -49.0568 -0.8093 2.8937

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