GENERAL INFO

Title: 000045009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.675943246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1829 -1.9576 2.9594 3.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9846 -80.0928 -96.8830 7.4904 -2.8780 10.0164

JOB |

Energies

Energy Value Units
SCF Done: -707.675919015 Eh
Zero-point correction 0.243031 Eh
Thermal correction to Energy 0.259034 Eh
Thermal correction to Enthalpy 0.259978 Eh
Thermal correction to Gibbs Free Energy 0.197264 Eh
Sum of electronic and zero-point Energies -707.432888 Eh
Sum of electronic and thermal Energies -707.416885 Eh
Sum of electronic and thermal Enthalpies -707.415941 Eh
Sum of electronic and thermal Free Energies -707.478655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2794 -2.4316 2.8283 3.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6131 -77.1384 -95.5644 5.1104 -6.4522 9.6550

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