GENERAL INFO

Title: 000073413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1053.02073645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6276 0.5770 -1.8180 2.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3929 -126.1019 -133.6750 -4.5701 2.0439 4.3657

JOB |

Energies

Energy Value Units
SCF Done: -1053.02069616 Eh
Zero-point correction 0.371078 Eh
Thermal correction to Energy 0.392310 Eh
Thermal correction to Enthalpy 0.393254 Eh
Thermal correction to Gibbs Free Energy 0.323293 Eh
Sum of electronic and zero-point Energies -1052.649618 Eh
Sum of electronic and thermal Energies -1052.628386 Eh
Sum of electronic and thermal Enthalpies -1052.627442 Eh
Sum of electronic and thermal Free Energies -1052.697403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5927 0.6404 1.8085 2.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4539 -126.2902 -133.4770 4.7802 2.1695 -4.4925

Report data Creative Commons License
This HTML file Creative Commons License