GENERAL INFO

Title: 000044979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.016903976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4509 0.4163 -2.9947 3.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0967 -101.1944 -92.9066 3.7206 -11.5937 -0.5027

JOB |

Energies

Energy Value Units
SCF Done: -711.016844449 Eh
Zero-point correction 0.293181 Eh
Thermal correction to Energy 0.310607 Eh
Thermal correction to Enthalpy 0.311552 Eh
Thermal correction to Gibbs Free Energy 0.246233 Eh
Sum of electronic and zero-point Energies -710.723664 Eh
Sum of electronic and thermal Energies -710.706237 Eh
Sum of electronic and thermal Enthalpies -710.705293 Eh
Sum of electronic and thermal Free Energies -710.770611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5462 -1.9542 2.2440 3.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6660 -98.6117 -94.7351 -9.0098 7.6935 -4.4105

Report data Creative Commons License
This HTML file Creative Commons License