GENERAL INFO

Title: 000116525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 5
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: -974.475561156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2558 1.2523 1.0750 2.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7286 -111.9146 -121.0069 -7.1700 1.9372 -5.8485

JOB |

Energies

Energy Value Units
SCF Done: -974.475365954 Eh
Zero-point correction 0.313308 Eh
Thermal correction to Energy 0.333344 Eh
Thermal correction to Enthalpy 0.334288 Eh
Thermal correction to Gibbs Free Energy 0.264210 Eh
Sum of electronic and zero-point Energies -974.162058 Eh
Sum of electronic and thermal Energies -974.142022 Eh
Sum of electronic and thermal Enthalpies -974.141078 Eh
Sum of electronic and thermal Free Energies -974.211156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2425 0.9751 -1.3440 2.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8443 -109.6715 -123.2175 7.3876 0.1587 3.1418

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