GENERAL INFO

Title: 000158526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -977.600815287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 1.7801 0.5343 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4319 -129.3795 -125.1048 -1.5888 -6.1393 0.8199

JOB |

Energies

Energy Value Units
SCF Done: -977.600855007 Eh
Zero-point correction 0.347002 Eh
Thermal correction to Energy 0.370077 Eh
Thermal correction to Enthalpy 0.371021 Eh
Thermal correction to Gibbs Free Energy 0.292617 Eh
Sum of electronic and zero-point Energies -977.253853 Eh
Sum of electronic and thermal Energies -977.230778 Eh
Sum of electronic and thermal Enthalpies -977.229834 Eh
Sum of electronic and thermal Free Energies -977.308238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 -0.5887 -1.7433 2.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1377 -126.7071 -127.2177 -4.4189 4.9467 -2.6392

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