GENERAL INFO

Title: 000022179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 4
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: -1051.59658623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4164 -2.2882 0.5858 3.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7323 -122.6996 -135.5800 9.6297 -0.5454 6.0851

JOB |

Energies

Energy Value Units
SCF Done: -1051.59658351 Eh
Zero-point correction 0.335054 Eh
Thermal correction to Energy 0.355718 Eh
Thermal correction to Enthalpy 0.356662 Eh
Thermal correction to Gibbs Free Energy 0.286990 Eh
Sum of electronic and zero-point Energies -1051.261529 Eh
Sum of electronic and thermal Energies -1051.240865 Eh
Sum of electronic and thermal Enthalpies -1051.239921 Eh
Sum of electronic and thermal Free Energies -1051.309594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4219 2.2499 -0.7012 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2509 -121.9220 -136.1161 -9.3804 1.1528 4.6775

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