GENERAL INFO

Title: 000280245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3
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: -823.033064100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5885 -4.1121 -0.8900 5.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6340 -98.6378 -109.9853 -9.9530 8.1736 -0.2457

JOB |

Energies

Energy Value Units
SCF Done: -823.033098651 Eh
Zero-point correction 0.285464 Eh
Thermal correction to Energy 0.301701 Eh
Thermal correction to Enthalpy 0.302645 Eh
Thermal correction to Gibbs Free Energy 0.241928 Eh
Sum of electronic and zero-point Energies -822.747635 Eh
Sum of electronic and thermal Energies -822.731398 Eh
Sum of electronic and thermal Enthalpies -822.730454 Eh
Sum of electronic and thermal Free Energies -822.791170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5325 4.2155 0.5757 5.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9437 -98.0380 -109.3545 9.0880 -8.3983 -1.5159

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