GENERAL INFO

Title: 000017133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11960
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: -1125.63676000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0752 2.5330 -1.7263 4.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7983 -112.8284 -134.3528 -5.6902 1.9257 -7.4616

JOB |

Energies

Energy Value Units
SCF Done: -1125.63679016 Eh
Zero-point correction 0.315478 Eh
Thermal correction to Energy 0.335176 Eh
Thermal correction to Enthalpy 0.336120 Eh
Thermal correction to Gibbs Free Energy 0.267134 Eh
Sum of electronic and zero-point Energies -1125.321312 Eh
Sum of electronic and thermal Energies -1125.301615 Eh
Sum of electronic and thermal Enthalpies -1125.300670 Eh
Sum of electronic and thermal Free Energies -1125.369656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2449 2.4495 -1.3865 4.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4537 -111.6667 -135.9433 -5.1441 0.7780 -4.2186

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