GENERAL INFO

Title: 000049461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33287
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: -823.035568768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2430 2.8646 -0.5083 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2154 -107.7020 -107.3008 21.8942 -5.5540 -1.6000

JOB |

Energies

Energy Value Units
SCF Done: -823.035567013 Eh
Zero-point correction 0.282164 Eh
Thermal correction to Energy 0.300087 Eh
Thermal correction to Enthalpy 0.301031 Eh
Thermal correction to Gibbs Free Energy 0.236241 Eh
Sum of electronic and zero-point Energies -822.753403 Eh
Sum of electronic and thermal Energies -822.735480 Eh
Sum of electronic and thermal Enthalpies -822.734536 Eh
Sum of electronic and thermal Free Energies -822.799326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9684 1.5739 -0.8690 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2035 -92.2387 -108.3356 20.8624 -4.1913 -0.6719

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