GENERAL INFO

Title: 000036269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 4
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: -1128.86037182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7964 -3.4850 0.3708 3.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2572 -153.5769 -146.5061 1.4768 -7.0231 3.8675

JOB |

Energies

Energy Value Units
SCF Done: -1128.86035930 Eh
Zero-point correction 0.365410 Eh
Thermal correction to Energy 0.389520 Eh
Thermal correction to Enthalpy 0.390464 Eh
Thermal correction to Gibbs Free Energy 0.310534 Eh
Sum of electronic and zero-point Energies -1128.494949 Eh
Sum of electronic and thermal Energies -1128.470840 Eh
Sum of electronic and thermal Enthalpies -1128.469895 Eh
Sum of electronic and thermal Free Energies -1128.549825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1874 -3.3843 -0.2267 3.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9205 -154.1396 -145.8095 6.5050 -6.0265 1.7803

Report data Creative Commons License
This HTML file Creative Commons License