GENERAL INFO

Title: 000135312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -859.891507675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7476 0.5522 -0.8421 3.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0743 -107.3018 -101.4180 -1.0082 -2.1091 4.0751

JOB |

Energies

Energy Value Units
SCF Done: -859.891443064 Eh
Zero-point correction 0.265429 Eh
Thermal correction to Energy 0.283449 Eh
Thermal correction to Enthalpy 0.284393 Eh
Thermal correction to Gibbs Free Energy 0.216541 Eh
Sum of electronic and zero-point Energies -859.626014 Eh
Sum of electronic and thermal Energies -859.607994 Eh
Sum of electronic and thermal Enthalpies -859.607050 Eh
Sum of electronic and thermal Free Energies -859.674902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8204 -0.2468 -0.6332 3.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1191 -100.0593 -108.9643 -2.3536 -1.3434 2.3335

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