GENERAL INFO

Title: 000053567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35252
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: -1028.42930443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0839 -2.5401 -0.8458 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8101 -121.8615 -127.3017 -7.5668 -9.4317 -1.3411

JOB |

Energies

Energy Value Units
SCF Done: -1028.42926228 Eh
Zero-point correction 0.294004 Eh
Thermal correction to Energy 0.314064 Eh
Thermal correction to Enthalpy 0.315008 Eh
Thermal correction to Gibbs Free Energy 0.241489 Eh
Sum of electronic and zero-point Energies -1028.135258 Eh
Sum of electronic and thermal Energies -1028.115198 Eh
Sum of electronic and thermal Enthalpies -1028.114254 Eh
Sum of electronic and thermal Free Energies -1028.187774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3420 2.2022 -1.0826 3.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2849 -119.6793 -129.7183 -7.0595 8.5949 1.0996

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