GENERAL INFO

Title: 000281498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.627122263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 4.9735 -0.4620 5.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1784 -114.6649 -131.4269 14.3954 -6.0562 3.2988

JOB |

Energies

Energy Value Units
SCF Done: -977.627119261 Eh
Zero-point correction 0.350123 Eh
Thermal correction to Energy 0.371366 Eh
Thermal correction to Enthalpy 0.372311 Eh
Thermal correction to Gibbs Free Energy 0.298992 Eh
Sum of electronic and zero-point Energies -977.276997 Eh
Sum of electronic and thermal Energies -977.255753 Eh
Sum of electronic and thermal Enthalpies -977.254809 Eh
Sum of electronic and thermal Free Energies -977.328127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8891 4.9204 0.6446 5.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6976 -113.6520 -131.4169 -14.2369 -6.9054 -2.1767

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