GENERAL INFO

Title: 000016828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -786.138842099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8444 -2.1218 0.5564 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9780 -104.7129 -102.1794 8.5025 -5.8081 1.4185

JOB |

Energies

Energy Value Units
SCF Done: -786.138825834 Eh
Zero-point correction 0.301160 Eh
Thermal correction to Energy 0.318537 Eh
Thermal correction to Enthalpy 0.319481 Eh
Thermal correction to Gibbs Free Energy 0.253331 Eh
Sum of electronic and zero-point Energies -785.837666 Eh
Sum of electronic and thermal Energies -785.820289 Eh
Sum of electronic and thermal Enthalpies -785.819345 Eh
Sum of electronic and thermal Free Energies -785.885495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8538 -2.0644 0.7050 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6003 -104.6478 -102.3624 7.3441 -6.2022 1.5985

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