GENERAL INFO

Title: 000012545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 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: -901.310992803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7108 -0.7833 -0.1412 2.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1953 -110.6703 -128.3028 -4.8004 -8.8485 0.4072

JOB |

Energies

Energy Value Units
SCF Done: -901.311006766 Eh
Zero-point correction 0.327110 Eh
Thermal correction to Energy 0.345155 Eh
Thermal correction to Enthalpy 0.346099 Eh
Thermal correction to Gibbs Free Energy 0.282102 Eh
Sum of electronic and zero-point Energies -900.983897 Eh
Sum of electronic and thermal Energies -900.965851 Eh
Sum of electronic and thermal Enthalpies -900.964907 Eh
Sum of electronic and thermal Free Energies -901.028905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6768 0.8904 -0.1563 2.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5176 -110.8876 -128.5198 -4.9412 8.6915 0.3496

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