GENERAL INFO

Title: 000129241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -821.881526077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 -3.1616 0.5450 3.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2497 -111.8163 -108.4843 -8.3646 -4.2376 -4.2320

JOB |

Energies

Energy Value Units
SCF Done: -821.881553515 Eh
Zero-point correction 0.264911 Eh
Thermal correction to Energy 0.279782 Eh
Thermal correction to Enthalpy 0.280726 Eh
Thermal correction to Gibbs Free Energy 0.223140 Eh
Sum of electronic and zero-point Energies -821.616643 Eh
Sum of electronic and thermal Energies -821.601771 Eh
Sum of electronic and thermal Enthalpies -821.600827 Eh
Sum of electronic and thermal Free Energies -821.658414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3527 -2.6268 1.8400 3.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7601 -115.4304 -105.6489 -8.0948 0.1439 -1.8244

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