GENERAL INFO

Title: 000038753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24724
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: -974.096263196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7268 3.3901 -3.6446 5.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2842 -121.0736 -126.7898 15.2742 4.8902 5.5667

JOB |

Energies

Energy Value Units
SCF Done: -974.096266892 Eh
Zero-point correction 0.284219 Eh
Thermal correction to Energy 0.303636 Eh
Thermal correction to Enthalpy 0.304580 Eh
Thermal correction to Gibbs Free Energy 0.235007 Eh
Sum of electronic and zero-point Energies -973.812047 Eh
Sum of electronic and thermal Energies -973.792631 Eh
Sum of electronic and thermal Enthalpies -973.791687 Eh
Sum of electronic and thermal Free Energies -973.861260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0588 3.4233 3.8624 5.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0979 -124.5130 -127.4461 -14.5441 5.1324 -5.8114

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