GENERAL INFO

Title: 000038091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -749.078337217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7624 1.7490 -2.4562 5.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6347 -90.9266 -107.0605 -4.7580 3.3888 5.9147

JOB |

Energies

Energy Value Units
SCF Done: -749.078324086 Eh
Zero-point correction 0.298886 Eh
Thermal correction to Energy 0.317491 Eh
Thermal correction to Enthalpy 0.318435 Eh
Thermal correction to Gibbs Free Energy 0.250678 Eh
Sum of electronic and zero-point Energies -748.779438 Eh
Sum of electronic and thermal Energies -748.760833 Eh
Sum of electronic and thermal Enthalpies -748.759889 Eh
Sum of electronic and thermal Free Energies -748.827646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8858 1.6352 2.2855 5.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4084 -90.1872 -107.4254 5.0359 3.1265 -4.1930

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