GENERAL INFO

Title: 000031117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.532453844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2755 -0.0605 0.7795 1.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1581 -116.5602 -126.0031 -3.9142 0.5643 -2.3116

JOB |

Energies

Energy Value Units
SCF Done: -902.532472182 Eh
Zero-point correction 0.350263 Eh
Thermal correction to Energy 0.368336 Eh
Thermal correction to Enthalpy 0.369280 Eh
Thermal correction to Gibbs Free Energy 0.305810 Eh
Sum of electronic and zero-point Energies -902.182210 Eh
Sum of electronic and thermal Energies -902.164136 Eh
Sum of electronic and thermal Enthalpies -902.163192 Eh
Sum of electronic and thermal Free Energies -902.226663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2778 0.0079 -0.7788 1.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5728 -117.0060 -125.6596 3.8573 0.6767 2.8963

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