GENERAL INFO

Title: 000179308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 4
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: -1179.29514889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0671 1.8636 -3.2909 7.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6840 -128.7988 -160.2365 2.4971 -14.4262 7.8298

JOB |

Energies

Energy Value Units
SCF Done: -1179.29510270 Eh
Zero-point correction 0.297273 Eh
Thermal correction to Energy 0.315990 Eh
Thermal correction to Enthalpy 0.316934 Eh
Thermal correction to Gibbs Free Energy 0.250542 Eh
Sum of electronic and zero-point Energies -1178.997830 Eh
Sum of electronic and thermal Energies -1178.979112 Eh
Sum of electronic and thermal Enthalpies -1178.978168 Eh
Sum of electronic and thermal Free Energies -1179.044561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7984 -2.5026 -3.3501 7.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6025 -128.2671 -160.0909 0.3402 15.0565 -6.0885

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