GENERAL INFO

Title: 000197017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117258
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: -901.307408753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5568 -0.5469 -0.6594 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3986 -106.1876 -127.0375 5.2077 -3.9256 4.0663

JOB |

Energies

Energy Value Units
SCF Done: -901.307376711 Eh
Zero-point correction 0.326856 Eh
Thermal correction to Energy 0.345089 Eh
Thermal correction to Enthalpy 0.346033 Eh
Thermal correction to Gibbs Free Energy 0.281664 Eh
Sum of electronic and zero-point Energies -900.980521 Eh
Sum of electronic and thermal Energies -900.962287 Eh
Sum of electronic and thermal Enthalpies -900.961343 Eh
Sum of electronic and thermal Free Energies -901.025713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8432 -1.8488 0.6735 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7840 -102.6996 -127.4604 -0.0203 -5.2246 -0.6887

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