GENERAL INFO

Title: 000128313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66160
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: -670.299797020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4984 0.4107 0.8471 5.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1155 -82.5103 -98.3210 2.7129 1.3977 0.3359

JOB |

Energies

Energy Value Units
SCF Done: -670.299787951 Eh
Zero-point correction 0.230253 Eh
Thermal correction to Energy 0.244179 Eh
Thermal correction to Enthalpy 0.245123 Eh
Thermal correction to Gibbs Free Energy 0.186212 Eh
Sum of electronic and zero-point Energies -670.069535 Eh
Sum of electronic and thermal Energies -670.055609 Eh
Sum of electronic and thermal Enthalpies -670.054665 Eh
Sum of electronic and thermal Free Energies -670.113576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5028 0.3786 0.8335 5.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9245 -82.4424 -98.3256 1.9215 1.3815 -0.7688

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