GENERAL INFO

Title: 000102456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -875.999971535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6692 0.1552 2.7104 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1302 -110.5496 -103.1157 3.6075 7.0622 -1.5445

JOB |

Energies

Energy Value Units
SCF Done: -876.000022869 Eh
Zero-point correction 0.257663 Eh
Thermal correction to Energy 0.274584 Eh
Thermal correction to Enthalpy 0.275528 Eh
Thermal correction to Gibbs Free Energy 0.211687 Eh
Sum of electronic and zero-point Energies -875.742360 Eh
Sum of electronic and thermal Energies -875.725439 Eh
Sum of electronic and thermal Enthalpies -875.724495 Eh
Sum of electronic and thermal Free Energies -875.788336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 2.6779 -0.5113 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9060 -102.1681 -111.8943 5.9517 -3.6356 1.1383

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