GENERAL INFO

Title: 000027714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -784.984946647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0789 -5.8574 0.5029 6.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0546 -99.0153 -104.2427 -16.5353 -2.6950 0.3735

JOB |

Energies

Energy Value Units
SCF Done: -784.984968419 Eh
Zero-point correction 0.277958 Eh
Thermal correction to Energy 0.294679 Eh
Thermal correction to Enthalpy 0.295623 Eh
Thermal correction to Gibbs Free Energy 0.231502 Eh
Sum of electronic and zero-point Energies -784.707010 Eh
Sum of electronic and thermal Energies -784.690289 Eh
Sum of electronic and thermal Enthalpies -784.689345 Eh
Sum of electronic and thermal Free Energies -784.753466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0289 5.8021 1.0503 6.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0825 -98.9606 -104.3325 -17.3534 1.3124 -0.3527

Report data Creative Commons License
This HTML file Creative Commons License