GENERAL INFO

Title: 000130736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 3
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: -939.594111577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0904 -3.3790 4.0653 8.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7345 -123.9528 -127.1850 -19.7087 -6.7848 3.5322

JOB |

Energies

Energy Value Units
SCF Done: -939.594039805 Eh
Zero-point correction 0.341908 Eh
Thermal correction to Energy 0.364603 Eh
Thermal correction to Enthalpy 0.365547 Eh
Thermal correction to Gibbs Free Energy 0.287074 Eh
Sum of electronic and zero-point Energies -939.252131 Eh
Sum of electronic and thermal Energies -939.229437 Eh
Sum of electronic and thermal Enthalpies -939.228493 Eh
Sum of electronic and thermal Free Energies -939.306965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5725 -4.3646 3.8655 8.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6235 -125.1162 -127.8609 -17.6457 -9.3232 2.8785

Report data Creative Commons License
This HTML file Creative Commons License