GENERAL INFO

Title: 000158503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 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: -1048.00728985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4797 3.3876 0.4308 7.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0541 -123.3615 -132.3386 -22.2663 2.8228 -3.4797

JOB |

Energies

Energy Value Units
SCF Done: -1048.00727422 Eh
Zero-point correction 0.266488 Eh
Thermal correction to Energy 0.285966 Eh
Thermal correction to Enthalpy 0.286910 Eh
Thermal correction to Gibbs Free Energy 0.218439 Eh
Sum of electronic and zero-point Energies -1047.740787 Eh
Sum of electronic and thermal Energies -1047.721309 Eh
Sum of electronic and thermal Enthalpies -1047.720364 Eh
Sum of electronic and thermal Free Energies -1047.788835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6644 -3.0274 -0.2667 7.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7045 -121.4683 -132.6401 23.4013 -1.8504 -2.5375

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