GENERAL INFO

Title: 000261193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.379780552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1545 0.8161 0.0349 2.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3762 -84.9776 -103.7120 -7.9979 -0.0588 -0.0919

JOB |

Energies

Energy Value Units
SCF Done: -744.379782190 Eh
Zero-point correction 0.214775 Eh
Thermal correction to Energy 0.228517 Eh
Thermal correction to Enthalpy 0.229461 Eh
Thermal correction to Gibbs Free Energy 0.173848 Eh
Sum of electronic and zero-point Energies -744.165008 Eh
Sum of electronic and thermal Energies -744.151265 Eh
Sum of electronic and thermal Enthalpies -744.150321 Eh
Sum of electronic and thermal Free Energies -744.205934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1626 0.7949 0.0011 2.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6739 -85.1707 -103.7136 8.1257 0.0039 -0.0008

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