GENERAL INFO

Title: 000257219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.631809767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7751 3.4175 -1.3492 7.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4465 -83.7078 -84.2566 -4.0099 4.8030 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -669.631815008 Eh
Zero-point correction 0.236969 Eh
Thermal correction to Energy 0.252129 Eh
Thermal correction to Enthalpy 0.253073 Eh
Thermal correction to Gibbs Free Energy 0.194726 Eh
Sum of electronic and zero-point Energies -669.394846 Eh
Sum of electronic and thermal Energies -669.379686 Eh
Sum of electronic and thermal Enthalpies -669.378742 Eh
Sum of electronic and thermal Free Energies -669.437089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1127 4.6266 0.7926 7.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8594 -86.7220 -83.0755 7.4412 2.7582 0.2818

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