GENERAL INFO

Title: 000029508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -820.668024896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6044 -1.4387 -1.9444 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4070 -102.2204 -101.3608 8.0510 -8.8905 -1.5024

JOB |

Energies

Energy Value Units
SCF Done: -820.668024216 Eh
Zero-point correction 0.239522 Eh
Thermal correction to Energy 0.254637 Eh
Thermal correction to Enthalpy 0.255582 Eh
Thermal correction to Gibbs Free Energy 0.195671 Eh
Sum of electronic and zero-point Energies -820.428502 Eh
Sum of electronic and thermal Energies -820.413387 Eh
Sum of electronic and thermal Enthalpies -820.412443 Eh
Sum of electronic and thermal Free Energies -820.472353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 -1.4919 -1.8991 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1910 -102.2313 -101.5879 7.7833 -8.6352 -1.2523

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