GENERAL INFO

Title: 000175877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 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: -974.049013829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1327 2.0284 -2.0293 5.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6240 -116.0493 -133.3185 5.6140 7.6583 9.0919

JOB |

Energies

Energy Value Units
SCF Done: -974.049015444 Eh
Zero-point correction 0.285858 Eh
Thermal correction to Energy 0.303801 Eh
Thermal correction to Enthalpy 0.304746 Eh
Thermal correction to Gibbs Free Energy 0.239816 Eh
Sum of electronic and zero-point Energies -973.763158 Eh
Sum of electronic and thermal Energies -973.745214 Eh
Sum of electronic and thermal Enthalpies -973.744270 Eh
Sum of electronic and thermal Free Energies -973.809199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1689 1.9589 2.0056 5.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3276 -116.4621 -133.1149 -5.7743 7.5601 -9.1210

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