GENERAL INFO

Title: 000238348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145598
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: -670.375045224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4624 -2.7613 -0.0337 3.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9531 -94.0556 -93.5585 4.1079 3.3402 -0.3477

JOB |

Energies

Energy Value Units
SCF Done: -670.375030824 Eh
Zero-point correction 0.230639 Eh
Thermal correction to Energy 0.244778 Eh
Thermal correction to Enthalpy 0.245722 Eh
Thermal correction to Gibbs Free Energy 0.185534 Eh
Sum of electronic and zero-point Energies -670.144392 Eh
Sum of electronic and thermal Energies -670.130253 Eh
Sum of electronic and thermal Enthalpies -670.129309 Eh
Sum of electronic and thermal Free Energies -670.189497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5658 2.6055 -0.7251 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3502 -92.9715 -93.3037 -5.2472 -2.0631 -0.5142

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