GENERAL INFO

Title: 000019085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13100
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: -668.377222522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6016 -2.0577 -0.4990 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1714 -87.4098 -83.9401 3.2623 -0.1046 0.2855

JOB |

Energies

Energy Value Units
SCF Done: -668.377209369 Eh
Zero-point correction 0.214599 Eh
Thermal correction to Energy 0.228225 Eh
Thermal correction to Enthalpy 0.229169 Eh
Thermal correction to Gibbs Free Energy 0.173756 Eh
Sum of electronic and zero-point Energies -668.162611 Eh
Sum of electronic and thermal Energies -668.148985 Eh
Sum of electronic and thermal Enthalpies -668.148041 Eh
Sum of electronic and thermal Free Energies -668.203453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5472 2.1835 -0.4606 5.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5114 -87.4062 -83.9532 3.2385 0.1500 -0.3872

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