GENERAL INFO

Title: 000293768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190281
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: -859.940113944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 2.4370 1.3786 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5770 -96.1890 -109.8749 -1.5107 -1.8359 6.7866

JOB |

Energies

Energy Value Units
SCF Done: -859.940057834 Eh
Zero-point correction 0.268520 Eh
Thermal correction to Energy 0.285527 Eh
Thermal correction to Enthalpy 0.286471 Eh
Thermal correction to Gibbs Free Energy 0.221109 Eh
Sum of electronic and zero-point Energies -859.671538 Eh
Sum of electronic and thermal Energies -859.654531 Eh
Sum of electronic and thermal Enthalpies -859.653586 Eh
Sum of electronic and thermal Free Energies -859.718949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 -2.7087 -0.6529 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8649 -93.6014 -112.0910 1.0836 1.7091 2.5344

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