GENERAL INFO

Title: 000041946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -952.303093143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9373 -1.3212 1.5876 2.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6097 -125.6299 -118.1510 -0.0607 -6.5729 -1.5398

JOB |

Energies

Energy Value Units
SCF Done: -952.303139245 Eh
Zero-point correction 0.280636 Eh
Thermal correction to Energy 0.300735 Eh
Thermal correction to Enthalpy 0.301679 Eh
Thermal correction to Gibbs Free Energy 0.231066 Eh
Sum of electronic and zero-point Energies -952.022503 Eh
Sum of electronic and thermal Energies -952.002404 Eh
Sum of electronic and thermal Enthalpies -952.001460 Eh
Sum of electronic and thermal Free Energies -952.072074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9355 -1.0988 1.7500 2.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4357 -126.1120 -118.3930 -0.0411 -5.7307 -0.4128

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