GENERAL INFO

Title: 000005117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -824.211457688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6373 1.6800 -1.0830 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1661 -102.9386 -106.9174 1.8949 -4.9247 -4.0208

JOB |

Energies

Energy Value Units
SCF Done: -824.211441645 Eh
Zero-point correction 0.308428 Eh
Thermal correction to Energy 0.325103 Eh
Thermal correction to Enthalpy 0.326047 Eh
Thermal correction to Gibbs Free Energy 0.264416 Eh
Sum of electronic and zero-point Energies -823.903013 Eh
Sum of electronic and thermal Energies -823.886338 Eh
Sum of electronic and thermal Enthalpies -823.885394 Eh
Sum of electronic and thermal Free Energies -823.947025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5769 1.8003 -1.0915 4.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8985 -103.1408 -106.8946 2.2507 -5.1878 -3.8526

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