GENERAL INFO

Title: 000155560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -668.471035138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6378 -0.0006 -1.5306 3.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6014 -95.7794 -82.3071 0.0030 3.9796 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -668.471015799 Eh
Zero-point correction 0.219519 Eh
Thermal correction to Energy 0.231612 Eh
Thermal correction to Enthalpy 0.232556 Eh
Thermal correction to Gibbs Free Energy 0.180280 Eh
Sum of electronic and zero-point Energies -668.251497 Eh
Sum of electronic and thermal Energies -668.239404 Eh
Sum of electronic and thermal Enthalpies -668.238460 Eh
Sum of electronic and thermal Free Energies -668.290736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6671 -0.0003 -1.4792 3.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3054 -95.7795 -82.3958 0.0002 3.8454 -0.0007

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