GENERAL INFO

Title: 000049072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1051.57919256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5825 -0.0677 -1.9051 1.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3474 -124.6570 -131.1066 -1.1053 1.5624 -5.3947

JOB |

Energies

Energy Value Units
SCF Done: -1051.57914836 Eh
Zero-point correction 0.332428 Eh
Thermal correction to Energy 0.353942 Eh
Thermal correction to Enthalpy 0.354886 Eh
Thermal correction to Gibbs Free Energy 0.278444 Eh
Sum of electronic and zero-point Energies -1051.246721 Eh
Sum of electronic and thermal Energies -1051.225206 Eh
Sum of electronic and thermal Enthalpies -1051.224262 Eh
Sum of electronic and thermal Free Energies -1051.300704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7347 -0.5095 1.7811 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8077 -121.6225 -133.9826 1.3372 -1.8466 -2.6722

Report data Creative Commons License
This HTML file Creative Commons License