GENERAL INFO

Title: 000194331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115508
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: -670.408843848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7409 0.6024 0.0000 1.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3063 -72.6494 -100.2056 -6.5900 -0.0011 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -670.408839796 Eh
Zero-point correction 0.231452 Eh
Thermal correction to Energy 0.244466 Eh
Thermal correction to Enthalpy 0.245410 Eh
Thermal correction to Gibbs Free Energy 0.192948 Eh
Sum of electronic and zero-point Energies -670.177388 Eh
Sum of electronic and thermal Energies -670.164374 Eh
Sum of electronic and thermal Enthalpies -670.163429 Eh
Sum of electronic and thermal Free Energies -670.215892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7730 -0.5010 0.0002 1.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4888 -73.4553 -100.2057 -7.8945 0.0013 -0.0010

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