GENERAL INFO

Title: 000280244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.823441974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6779 1.2972 1.0404 3.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1117 -101.1723 -106.8504 -8.1614 -5.2351 -1.7320

JOB |

Energies

Energy Value Units
SCF Done: -821.823430174 Eh
Zero-point correction 0.264137 Eh
Thermal correction to Energy 0.278985 Eh
Thermal correction to Enthalpy 0.279929 Eh
Thermal correction to Gibbs Free Energy 0.221764 Eh
Sum of electronic and zero-point Energies -821.559293 Eh
Sum of electronic and thermal Energies -821.544445 Eh
Sum of electronic and thermal Enthalpies -821.543501 Eh
Sum of electronic and thermal Free Energies -821.601666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6643 1.3092 1.0600 3.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7226 -101.2649 -106.8575 -8.1940 -5.1933 -1.7674

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