GENERAL INFO

Title: 000273399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.729066588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0782 2.4232 1.0004 2.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1206 -111.6662 -106.7113 -11.8996 5.3851 13.7551

JOB |

Energies

Energy Value Units
SCF Done: -746.729057814 Eh
Zero-point correction 0.258537 Eh
Thermal correction to Energy 0.274188 Eh
Thermal correction to Enthalpy 0.275132 Eh
Thermal correction to Gibbs Free Energy 0.213594 Eh
Sum of electronic and zero-point Energies -746.470521 Eh
Sum of electronic and thermal Energies -746.454870 Eh
Sum of electronic and thermal Enthalpies -746.453926 Eh
Sum of electronic and thermal Free Energies -746.515464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4797 1.8417 1.5673 2.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5119 -113.9677 -100.2657 -16.3925 3.0699 10.4741

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