GENERAL INFO

Title: 000189556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116955
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: -975.323575229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1766 4.9602 1.8293 5.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8287 -129.7715 -127.3312 0.4084 0.9321 -0.4073

JOB |

Energies

Energy Value Units
SCF Done: -975.323595274 Eh
Zero-point correction 0.308192 Eh
Thermal correction to Energy 0.327591 Eh
Thermal correction to Enthalpy 0.328536 Eh
Thermal correction to Gibbs Free Energy 0.258357 Eh
Sum of electronic and zero-point Energies -975.015403 Eh
Sum of electronic and thermal Energies -974.996004 Eh
Sum of electronic and thermal Enthalpies -974.995060 Eh
Sum of electronic and thermal Free Energies -975.065238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2098 -5.1341 -1.2046 5.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9310 -129.6273 -127.2009 -1.5107 -0.8714 0.0941

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