GENERAL INFO

Title: 000039088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26496
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: -823.051169672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2616 7.1736 0.8455 9.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2374 -105.9101 -107.8386 -1.7630 -3.7965 -2.4804

JOB |

Energies

Energy Value Units
SCF Done: -823.051149439 Eh
Zero-point correction 0.283963 Eh
Thermal correction to Energy 0.301478 Eh
Thermal correction to Enthalpy 0.302422 Eh
Thermal correction to Gibbs Free Energy 0.235903 Eh
Sum of electronic and zero-point Energies -822.767186 Eh
Sum of electronic and thermal Energies -822.749672 Eh
Sum of electronic and thermal Enthalpies -822.748728 Eh
Sum of electronic and thermal Free Energies -822.815247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2185 7.2598 0.0845 9.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7867 -107.2353 -106.9351 -1.2540 -3.7413 -2.2007

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