GENERAL INFO

Title: 000054230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1049.23460371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8696 1.1917 -0.3246 4.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5517 -134.4208 -131.5218 -12.9503 5.2589 5.6615

JOB |

Energies

Energy Value Units
SCF Done: -1049.23458877 Eh
Zero-point correction 0.287441 Eh
Thermal correction to Energy 0.307931 Eh
Thermal correction to Enthalpy 0.308875 Eh
Thermal correction to Gibbs Free Energy 0.235011 Eh
Sum of electronic and zero-point Energies -1048.947148 Eh
Sum of electronic and thermal Energies -1048.926658 Eh
Sum of electronic and thermal Enthalpies -1048.925714 Eh
Sum of electronic and thermal Free Energies -1048.999577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9030 -1.1273 0.0347 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1677 -135.0445 -130.0352 14.7981 -4.9525 4.5311

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