GENERAL INFO

Title: 000263249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.206213706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0201 -3.7360 -0.5592 4.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1299 -99.1470 -86.8645 -10.6972 3.4946 0.2084

JOB |

Energies

Energy Value Units
SCF Done: -669.206204160 Eh
Zero-point correction 0.211447 Eh
Thermal correction to Energy 0.223638 Eh
Thermal correction to Enthalpy 0.224582 Eh
Thermal correction to Gibbs Free Energy 0.171446 Eh
Sum of electronic and zero-point Energies -668.994757 Eh
Sum of electronic and thermal Energies -668.982567 Eh
Sum of electronic and thermal Enthalpies -668.981622 Eh
Sum of electronic and thermal Free Energies -669.034758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1483 -3.5187 -1.0459 4.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7672 -98.0499 -87.1623 -11.3763 1.8058 -1.4689

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