GENERAL INFO

Title: 000093385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -1032.91066508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7362 -0.9268 -4.6537 5.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0276 -130.5319 -131.9957 -2.0145 13.0032 2.5541

JOB |

Energies

Energy Value Units
SCF Done: -1032.91064959 Eh
Zero-point correction 0.365489 Eh
Thermal correction to Energy 0.389168 Eh
Thermal correction to Enthalpy 0.390112 Eh
Thermal correction to Gibbs Free Energy 0.306151 Eh
Sum of electronic and zero-point Energies -1032.545160 Eh
Sum of electronic and thermal Energies -1032.521482 Eh
Sum of electronic and thermal Enthalpies -1032.520538 Eh
Sum of electronic and thermal Free Energies -1032.604499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6935 -1.6516 4.4644 5.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2277 -129.4435 -132.8072 0.8755 13.0278 -1.8953

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