GENERAL INFO

Title: 000194828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1180.61373590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7141 1.0102 2.5426 2.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8032 -156.5844 -144.6136 13.0964 7.0145 -0.3732

JOB |

Energies

Energy Value Units
SCF Done: -1180.61368090 Eh
Zero-point correction 0.317556 Eh
Thermal correction to Energy 0.339933 Eh
Thermal correction to Enthalpy 0.340878 Eh
Thermal correction to Gibbs Free Energy 0.265299 Eh
Sum of electronic and zero-point Energies -1180.296125 Eh
Sum of electronic and thermal Energies -1180.273747 Eh
Sum of electronic and thermal Enthalpies -1180.272803 Eh
Sum of electronic and thermal Free Energies -1180.348382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1066 -1.5413 2.3678 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3922 -161.4245 -145.2980 -3.5910 -2.8986 0.6964

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