GENERAL INFO

Title: 000050490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32843
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: -974.047560973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4299 -5.0924 -1.1198 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2178 -125.6562 -125.5007 -0.4707 6.3400 0.2028

JOB |

Energies

Energy Value Units
SCF Done: -974.047555548 Eh
Zero-point correction 0.285528 Eh
Thermal correction to Energy 0.302943 Eh
Thermal correction to Enthalpy 0.303887 Eh
Thermal correction to Gibbs Free Energy 0.238397 Eh
Sum of electronic and zero-point Energies -973.762027 Eh
Sum of electronic and thermal Energies -973.744613 Eh
Sum of electronic and thermal Enthalpies -973.743668 Eh
Sum of electronic and thermal Free Energies -973.809158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3545 4.6689 1.9338 5.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6252 -125.6996 -125.8558 3.6200 -5.5998 -0.7658

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