GENERAL INFO

Title: 000291756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.557037015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2862 3.7212 -0.1179 5.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9368 -93.8052 -128.3098 5.5357 12.5649 2.3890

JOB |

Energies

Energy Value Units
SCF Done: -974.557040551 Eh
Zero-point correction 0.311749 Eh
Thermal correction to Energy 0.334015 Eh
Thermal correction to Enthalpy 0.334959 Eh
Thermal correction to Gibbs Free Energy 0.256007 Eh
Sum of electronic and zero-point Energies -974.245291 Eh
Sum of electronic and thermal Energies -974.223026 Eh
Sum of electronic and thermal Enthalpies -974.222082 Eh
Sum of electronic and thermal Free Energies -974.301034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2196 3.6908 0.8987 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5833 -94.7624 -128.4945 -7.5716 10.1083 4.0755

Report data Creative Commons License
This HTML file Creative Commons License