GENERAL INFO

Title: 000155631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95929
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: -975.256047542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8675 -1.6252 -1.1129 2.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3560 -108.9033 -130.8092 8.4133 7.6089 0.2252

JOB |

Energies

Energy Value Units
SCF Done: -975.256097906 Eh
Zero-point correction 0.310729 Eh
Thermal correction to Energy 0.328256 Eh
Thermal correction to Enthalpy 0.329200 Eh
Thermal correction to Gibbs Free Energy 0.266171 Eh
Sum of electronic and zero-point Energies -974.945369 Eh
Sum of electronic and thermal Energies -974.927842 Eh
Sum of electronic and thermal Enthalpies -974.926898 Eh
Sum of electronic and thermal Free Energies -974.989927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 -2.1967 -1.1641 2.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7708 -118.1331 -130.8872 13.5215 7.4786 -2.3365

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