GENERAL INFO

Title: 000124806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 1
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: -673.957586092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 1.3442 -0.6532 1.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8757 -90.5367 -96.5246 -3.1106 -1.0744 1.2021

JOB |

Energies

Energy Value Units
SCF Done: -673.957549794 Eh
Zero-point correction 0.299897 Eh
Thermal correction to Energy 0.315094 Eh
Thermal correction to Enthalpy 0.316038 Eh
Thermal correction to Gibbs Free Energy 0.256437 Eh
Sum of electronic and zero-point Energies -673.657652 Eh
Sum of electronic and thermal Energies -673.642456 Eh
Sum of electronic and thermal Enthalpies -673.641512 Eh
Sum of electronic and thermal Free Energies -673.701113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2059 1.2926 0.6628 1.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8123 -90.7317 -96.5579 3.0406 -1.1646 -1.1214

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