GENERAL INFO

Title: 000025149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17704
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: -824.165156690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2875 -2.9265 -0.4914 2.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5456 -95.4028 -109.5122 2.7179 1.0521 5.6484

JOB |

Energies

Energy Value Units
SCF Done: -824.165122149 Eh
Zero-point correction 0.304972 Eh
Thermal correction to Energy 0.323694 Eh
Thermal correction to Enthalpy 0.324639 Eh
Thermal correction to Gibbs Free Energy 0.255498 Eh
Sum of electronic and zero-point Energies -823.860150 Eh
Sum of electronic and thermal Energies -823.841428 Eh
Sum of electronic and thermal Enthalpies -823.840483 Eh
Sum of electronic and thermal Free Energies -823.909624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2470 -2.8990 0.6515 2.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4812 -95.3976 -108.7717 -2.2845 0.5217 -6.6451

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