GENERAL INFO

Title: 000215243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2
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: -900.148965360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7425 4.0574 -0.6512 6.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2398 -123.9978 -127.0913 6.5755 -3.1376 0.1835

JOB |

Energies

Energy Value Units
SCF Done: -900.148830877 Eh
Zero-point correction 0.307032 Eh
Thermal correction to Energy 0.323895 Eh
Thermal correction to Enthalpy 0.324839 Eh
Thermal correction to Gibbs Free Energy 0.261325 Eh
Sum of electronic and zero-point Energies -899.841799 Eh
Sum of electronic and thermal Energies -899.824936 Eh
Sum of electronic and thermal Enthalpies -899.823992 Eh
Sum of electronic and thermal Free Energies -899.887506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7855 -4.0542 -0.1944 6.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1856 -123.7712 -126.8729 -8.0274 1.9889 0.7242

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