GENERAL INFO

Title: 000049475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -823.032968773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5834 -5.1592 -0.5917 5.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5663 -101.8215 -108.0325 10.8147 -4.8515 -0.7966

JOB |

Energies

Energy Value Units
SCF Done: -823.032960565 Eh
Zero-point correction 0.282034 Eh
Thermal correction to Energy 0.300598 Eh
Thermal correction to Enthalpy 0.301543 Eh
Thermal correction to Gibbs Free Energy 0.235353 Eh
Sum of electronic and zero-point Energies -822.750927 Eh
Sum of electronic and thermal Energies -822.732362 Eh
Sum of electronic and thermal Enthalpies -822.731418 Eh
Sum of electronic and thermal Free Energies -822.797608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7190 5.1184 0.5670 5.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2357 -101.9882 -108.1506 -11.1443 4.7302 -1.0753

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