GENERAL INFO

Title: 000073878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 1
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: -670.392179381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0467 -2.3597 3.0025 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0100 -87.4570 -99.7681 -3.0537 -4.0826 4.3797

JOB |

Energies

Energy Value Units
SCF Done: -670.392097440 Eh
Zero-point correction 0.232860 Eh
Thermal correction to Energy 0.246447 Eh
Thermal correction to Enthalpy 0.247391 Eh
Thermal correction to Gibbs Free Energy 0.189159 Eh
Sum of electronic and zero-point Energies -670.159238 Eh
Sum of electronic and thermal Energies -670.145651 Eh
Sum of electronic and thermal Enthalpies -670.144707 Eh
Sum of electronic and thermal Free Energies -670.202939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2880 -3.4534 -1.6057 3.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9498 -100.4384 -86.7092 4.2767 -3.4548 -1.2636

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