GENERAL INFO

Title: 000233297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO3
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: -975.296128161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9908 -5.7747 -0.8216 5.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3645 -127.1431 -134.8047 -5.6139 -0.4376 0.7026

JOB |

Energies

Energy Value Units
SCF Done: -975.296119985 Eh
Zero-point correction 0.306488 Eh
Thermal correction to Energy 0.326183 Eh
Thermal correction to Enthalpy 0.327127 Eh
Thermal correction to Gibbs Free Energy 0.255065 Eh
Sum of electronic and zero-point Energies -974.989632 Eh
Sum of electronic and thermal Energies -974.969937 Eh
Sum of electronic and thermal Enthalpies -974.968993 Eh
Sum of electronic and thermal Free Energies -975.041055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0128 -5.8289 -0.0424 5.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7968 -127.4880 -134.8505 4.0214 0.1280 0.0450

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