GENERAL INFO

Title: 000190842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -975.239832225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4318 -2.4541 -0.0066 3.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2728 -129.5128 -126.9194 10.6434 -15.3748 -4.3741

JOB |

Energies

Energy Value Units
SCF Done: -975.239857972 Eh
Zero-point correction 0.308234 Eh
Thermal correction to Energy 0.327074 Eh
Thermal correction to Enthalpy 0.328018 Eh
Thermal correction to Gibbs Free Energy 0.258896 Eh
Sum of electronic and zero-point Energies -974.931624 Eh
Sum of electronic and thermal Energies -974.912784 Eh
Sum of electronic and thermal Enthalpies -974.911840 Eh
Sum of electronic and thermal Free Energies -974.980962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4871 -1.9613 -1.3806 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8445 -124.4343 -132.8008 18.2179 -4.1131 -1.5772

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