GENERAL INFO

Title: 000128769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1029.39950044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9207 -7.6340 4.6447 9.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6321 -124.2711 -143.3005 14.5646 -15.3848 -0.3034

JOB |

Energies

Energy Value Units
SCF Done: -1029.39953580 Eh
Zero-point correction 0.300454 Eh
Thermal correction to Energy 0.320274 Eh
Thermal correction to Enthalpy 0.321218 Eh
Thermal correction to Gibbs Free Energy 0.249870 Eh
Sum of electronic and zero-point Energies -1029.099082 Eh
Sum of electronic and thermal Energies -1029.079262 Eh
Sum of electronic and thermal Enthalpies -1029.078317 Eh
Sum of electronic and thermal Free Energies -1029.149666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8189 7.3066 -5.1811 9.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7030 -124.6811 -143.5270 -12.4533 15.4319 -1.3015

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