GENERAL INFO

Title: 000257221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3
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: -861.122684742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9018 -2.5428 -0.4230 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2628 -107.4286 -114.1767 -2.5964 -0.6125 1.6039

JOB |

Energies

Energy Value Units
SCF Done: -861.122649385 Eh
Zero-point correction 0.287673 Eh
Thermal correction to Energy 0.306560 Eh
Thermal correction to Enthalpy 0.307504 Eh
Thermal correction to Gibbs Free Energy 0.239798 Eh
Sum of electronic and zero-point Energies -860.834977 Eh
Sum of electronic and thermal Energies -860.816089 Eh
Sum of electronic and thermal Enthalpies -860.815145 Eh
Sum of electronic and thermal Free Energies -860.882851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8230 2.6036 0.0013 2.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2640 -107.5244 -114.5223 -2.9179 -0.0185 -0.0409

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