GENERAL INFO

Title: 000148875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -987.996662270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 -3.0089 1.1679 3.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6883 -127.1349 -123.7953 6.0530 4.1990 1.8726

JOB |

Energies

Energy Value Units
SCF Done: -987.996659412 Eh
Zero-point correction 0.243739 Eh
Thermal correction to Energy 0.261570 Eh
Thermal correction to Enthalpy 0.262514 Eh
Thermal correction to Gibbs Free Energy 0.196234 Eh
Sum of electronic and zero-point Energies -987.752920 Eh
Sum of electronic and thermal Energies -987.735089 Eh
Sum of electronic and thermal Enthalpies -987.734145 Eh
Sum of electronic and thermal Free Energies -987.800425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6828 -2.9805 1.1565 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5255 -127.0543 -124.1292 6.3274 3.5183 1.8010

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