GENERAL INFO

Title: 000093881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 3
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: -953.303980362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4241 -4.3716 1.1819 4.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6482 -119.3128 -127.0495 -3.4078 2.3044 -18.5083

JOB |

Energies

Energy Value Units
SCF Done: -953.303975060 Eh
Zero-point correction 0.290766 Eh
Thermal correction to Energy 0.309797 Eh
Thermal correction to Enthalpy 0.310741 Eh
Thermal correction to Gibbs Free Energy 0.240596 Eh
Sum of electronic and zero-point Energies -953.013209 Eh
Sum of electronic and thermal Energies -952.994178 Eh
Sum of electronic and thermal Enthalpies -952.993234 Eh
Sum of electronic and thermal Free Energies -953.063379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2149 -4.4230 -1.7097 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8449 -123.3604 -124.7587 3.4876 5.1006 17.6168

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