GENERAL INFO

Title: 000157988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94784
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: -785.033557837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3311 2.1431 4.1658 4.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7870 -95.4673 -104.5599 5.5595 7.4091 4.3947

JOB |

Energies

Energy Value Units
SCF Done: -785.033546016 Eh
Zero-point correction 0.276143 Eh
Thermal correction to Energy 0.294380 Eh
Thermal correction to Enthalpy 0.295325 Eh
Thermal correction to Gibbs Free Energy 0.227053 Eh
Sum of electronic and zero-point Energies -784.757403 Eh
Sum of electronic and thermal Energies -784.739166 Eh
Sum of electronic and thermal Enthalpies -784.738221 Eh
Sum of electronic and thermal Free Energies -784.806493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0968 2.9762 3.6318 4.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1856 -97.7117 -104.5269 4.0749 8.0228 0.5007

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