GENERAL INFO

Title: 000038109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 3
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: -784.950906165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 -4.6363 0.3632 4.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3543 -97.7438 -100.3908 -4.8034 4.1290 -2.9169

JOB |

Energies

Energy Value Units
SCF Done: -784.950908577 Eh
Zero-point correction 0.278942 Eh
Thermal correction to Energy 0.295021 Eh
Thermal correction to Enthalpy 0.295966 Eh
Thermal correction to Gibbs Free Energy 0.234230 Eh
Sum of electronic and zero-point Energies -784.671967 Eh
Sum of electronic and thermal Energies -784.655887 Eh
Sum of electronic and thermal Enthalpies -784.654943 Eh
Sum of electronic and thermal Free Energies -784.716679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6017 -4.3595 1.5894 4.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8434 -97.2704 -102.6790 5.5939 0.9544 1.4987

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