GENERAL INFO

Title: 000060244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 2
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: -957.783582424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8052 -0.5234 0.8391 3.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1362 -123.9716 -126.3124 0.0754 2.4171 -3.3018

JOB |

Energies

Energy Value Units
SCF Done: -957.783580304 Eh
Zero-point correction 0.362374 Eh
Thermal correction to Energy 0.384191 Eh
Thermal correction to Enthalpy 0.385135 Eh
Thermal correction to Gibbs Free Energy 0.306699 Eh
Sum of electronic and zero-point Energies -957.421206 Eh
Sum of electronic and thermal Energies -957.399389 Eh
Sum of electronic and thermal Enthalpies -957.398445 Eh
Sum of electronic and thermal Free Energies -957.476882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2755 1.6941 1.3640 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5123 -129.7781 -127.5314 -8.7714 1.3839 -2.2718

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