GENERAL INFO

Title: 000257035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162125
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: -744.344602154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8228 0.0645 0.3216 0.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7757 -102.2551 -95.2402 2.9984 4.7705 4.1178

JOB |

Energies

Energy Value Units
SCF Done: -744.344692344 Eh
Zero-point correction 0.214446 Eh
Thermal correction to Energy 0.228242 Eh
Thermal correction to Enthalpy 0.229186 Eh
Thermal correction to Gibbs Free Energy 0.172068 Eh
Sum of electronic and zero-point Energies -744.130247 Eh
Sum of electronic and thermal Energies -744.116451 Eh
Sum of electronic and thermal Enthalpies -744.115506 Eh
Sum of electronic and thermal Free Energies -744.172624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8024 -0.3699 0.0612 0.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1217 -93.9215 -104.2058 4.0564 -0.0148 0.0579

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