GENERAL INFO

Title: 000036230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23937
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: -821.864227847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9076 -6.3437 3.4401 7.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8098 -115.0011 -109.9237 4.5226 4.6884 2.2413

JOB |

Energies

Energy Value Units
SCF Done: -821.864241423 Eh
Zero-point correction 0.261552 Eh
Thermal correction to Energy 0.278361 Eh
Thermal correction to Enthalpy 0.279305 Eh
Thermal correction to Gibbs Free Energy 0.216298 Eh
Sum of electronic and zero-point Energies -821.602689 Eh
Sum of electronic and thermal Energies -821.585881 Eh
Sum of electronic and thermal Enthalpies -821.584937 Eh
Sum of electronic and thermal Free Energies -821.647943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3548 7.0105 1.3848 7.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7088 -114.1923 -109.3317 5.5073 -5.4693 -1.2566

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