GENERAL INFO

Title: 000027833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18280
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: -823.051752598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3339 -0.5287 -0.6711 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2309 -112.1711 -100.7981 3.3916 -0.5228 3.2794

JOB |

Energies

Energy Value Units
SCF Done: -823.051706992 Eh
Zero-point correction 0.283528 Eh
Thermal correction to Energy 0.301140 Eh
Thermal correction to Enthalpy 0.302085 Eh
Thermal correction to Gibbs Free Energy 0.236810 Eh
Sum of electronic and zero-point Energies -822.768179 Eh
Sum of electronic and thermal Energies -822.750567 Eh
Sum of electronic and thermal Enthalpies -822.749622 Eh
Sum of electronic and thermal Free Energies -822.814897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3221 0.6562 0.5955 2.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7777 -113.1645 -100.3538 -1.5012 -0.9292 2.2823

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