GENERAL INFO

Title: 000228287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.389601679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1463 -0.4088 -0.7748 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7585 -86.9138 -98.7981 -6.7079 2.3851 8.6569

JOB |

Energies

Energy Value Units
SCF Done: -670.389596821 Eh
Zero-point correction 0.233713 Eh
Thermal correction to Energy 0.246597 Eh
Thermal correction to Enthalpy 0.247541 Eh
Thermal correction to Gibbs Free Energy 0.194187 Eh
Sum of electronic and zero-point Energies -670.155884 Eh
Sum of electronic and thermal Energies -670.143000 Eh
Sum of electronic and thermal Enthalpies -670.142056 Eh
Sum of electronic and thermal Free Energies -670.195410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1009 0.5427 -0.7588 1.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2264 -85.4799 -98.7522 -6.2592 -3.4250 -8.0721

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