GENERAL INFO

Title: 000166531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103586
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: -859.910336829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1967 0.0098 0.6202 0.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4347 -95.8829 -108.1453 0.5405 -5.4251 -7.2425

JOB |

Energies

Energy Value Units
SCF Done: -859.910314571 Eh
Zero-point correction 0.266706 Eh
Thermal correction to Energy 0.284619 Eh
Thermal correction to Enthalpy 0.285564 Eh
Thermal correction to Gibbs Free Energy 0.218665 Eh
Sum of electronic and zero-point Energies -859.643609 Eh
Sum of electronic and thermal Energies -859.625695 Eh
Sum of electronic and thermal Enthalpies -859.624751 Eh
Sum of electronic and thermal Free Energies -859.691649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1840 -0.1936 -0.5935 0.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6661 -92.5760 -111.1055 -2.0414 -4.9915 2.4976

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