GENERAL INFO

Title: 000147329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.70251988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3320 2.1810 -0.1921 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3380 -110.3486 -140.1639 -7.2942 -0.0442 -1.6717

JOB |

Energies

Energy Value Units
SCF Done: -1125.70252215 Eh
Zero-point correction 0.316835 Eh
Thermal correction to Energy 0.336265 Eh
Thermal correction to Enthalpy 0.337210 Eh
Thermal correction to Gibbs Free Energy 0.269157 Eh
Sum of electronic and zero-point Energies -1125.385688 Eh
Sum of electronic and thermal Energies -1125.366257 Eh
Sum of electronic and thermal Enthalpies -1125.365313 Eh
Sum of electronic and thermal Free Energies -1125.433366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4438 2.1637 0.0191 3.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0587 -110.6070 -140.0969 -6.6180 0.0754 -2.1535

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