GENERAL INFO

Title: 000160503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102077
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: -975.254103528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3009 1.7832 0.5927 1.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7753 -120.3355 -128.1184 12.8038 -4.6138 -1.9976

JOB |

Energies

Energy Value Units
SCF Done: -975.254141557 Eh
Zero-point correction 0.311258 Eh
Thermal correction to Energy 0.328933 Eh
Thermal correction to Enthalpy 0.329877 Eh
Thermal correction to Gibbs Free Energy 0.266461 Eh
Sum of electronic and zero-point Energies -974.942884 Eh
Sum of electronic and thermal Energies -974.925209 Eh
Sum of electronic and thermal Enthalpies -974.924265 Eh
Sum of electronic and thermal Free Energies -974.987681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3602 1.7582 0.6329 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9446 -121.1312 -128.1711 12.5037 -4.3926 -1.6354

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