GENERAL INFO

Title: 000016448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10655
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: -670.397397462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9091 -3.3631 0.0093 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8456 -85.1633 -91.3322 -11.2978 0.0401 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -670.397395747 Eh
Zero-point correction 0.231227 Eh
Thermal correction to Energy 0.243675 Eh
Thermal correction to Enthalpy 0.244619 Eh
Thermal correction to Gibbs Free Energy 0.191434 Eh
Sum of electronic and zero-point Energies -670.166169 Eh
Sum of electronic and thermal Energies -670.153721 Eh
Sum of electronic and thermal Enthalpies -670.152777 Eh
Sum of electronic and thermal Free Energies -670.205961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8618 -3.3896 0.0105 3.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0587 -85.7381 -91.3319 -11.1157 0.0417 0.0057

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