GENERAL INFO

Title: 000095934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1028.42229947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 5.4122 -0.0068 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4309 -126.0109 -135.8728 0.0545 15.3053 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1028.42229881 Eh
Zero-point correction 0.293643 Eh
Thermal correction to Energy 0.314303 Eh
Thermal correction to Enthalpy 0.315247 Eh
Thermal correction to Gibbs Free Energy 0.240252 Eh
Sum of electronic and zero-point Energies -1028.128655 Eh
Sum of electronic and thermal Energies -1028.107996 Eh
Sum of electronic and thermal Enthalpies -1028.107052 Eh
Sum of electronic and thermal Free Energies -1028.182047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 5.4122 -0.0023 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4798 -125.6731 -135.8238 0.0008 15.3858 0.0042

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