GENERAL INFO

Title: 000056163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36662
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: -668.365588225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5144 -4.7060 0.4682 5.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5634 -82.6612 -84.9443 -7.9823 3.1147 -2.6279

JOB |

Energies

Energy Value Units
SCF Done: -668.365590713 Eh
Zero-point correction 0.213601 Eh
Thermal correction to Energy 0.228200 Eh
Thermal correction to Enthalpy 0.229145 Eh
Thermal correction to Gibbs Free Energy 0.170400 Eh
Sum of electronic and zero-point Energies -668.151990 Eh
Sum of electronic and thermal Energies -668.137390 Eh
Sum of electronic and thermal Enthalpies -668.136446 Eh
Sum of electronic and thermal Free Energies -668.195191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6736 4.5983 0.6288 5.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7456 -83.6491 -85.0061 -6.4460 -2.4961 1.8677

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