GENERAL INFO

Title: 000191184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -785.012917537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8208 3.6286 1.6881 4.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8065 -103.4293 -100.2668 15.0272 6.7319 -1.2776

JOB |

Energies

Energy Value Units
SCF Done: -785.012805979 Eh
Zero-point correction 0.279915 Eh
Thermal correction to Energy 0.295315 Eh
Thermal correction to Enthalpy 0.296259 Eh
Thermal correction to Gibbs Free Energy 0.235442 Eh
Sum of electronic and zero-point Energies -784.732891 Eh
Sum of electronic and thermal Energies -784.717491 Eh
Sum of electronic and thermal Enthalpies -784.716547 Eh
Sum of electronic and thermal Free Energies -784.777364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8491 3.8303 -1.1404 4.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1504 -103.3999 -99.6858 -16.1745 4.8191 0.2463

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