GENERAL INFO

Title: 000215894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
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: -859.909576857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3699 0.6920 -0.1154 2.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0259 -102.1860 -109.2122 2.1101 -0.3943 -5.6783

JOB |

Energies

Energy Value Units
SCF Done: -859.909518490 Eh
Zero-point correction 0.264769 Eh
Thermal correction to Energy 0.283080 Eh
Thermal correction to Enthalpy 0.284024 Eh
Thermal correction to Gibbs Free Energy 0.215812 Eh
Sum of electronic and zero-point Energies -859.644750 Eh
Sum of electronic and thermal Energies -859.626439 Eh
Sum of electronic and thermal Enthalpies -859.625495 Eh
Sum of electronic and thermal Free Energies -859.693706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4129 0.4936 0.2122 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9792 -99.3107 -112.4250 1.0103 0.1720 0.0220

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