GENERAL INFO

Title: 000188991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -783.813947539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1988 2.4304 -0.5892 3.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0755 -79.8180 -102.4692 -12.8553 -2.0823 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -783.813917594 Eh
Zero-point correction 0.256033 Eh
Thermal correction to Energy 0.271697 Eh
Thermal correction to Enthalpy 0.272641 Eh
Thermal correction to Gibbs Free Energy 0.212148 Eh
Sum of electronic and zero-point Energies -783.557885 Eh
Sum of electronic and thermal Energies -783.542220 Eh
Sum of electronic and thermal Enthalpies -783.541276 Eh
Sum of electronic and thermal Free Energies -783.601769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3642 -3.0366 0.0776 3.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7299 -88.0884 -102.9462 -13.7552 2.3685 -0.7082

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