GENERAL INFO

Title: 000065530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38475
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: -668.447887050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5253 0.9121 0.3343 1.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8396 -81.7949 -80.4092 -3.4008 -10.2165 -0.2348

JOB |

Energies

Energy Value Units
SCF Done: -668.447834435 Eh
Zero-point correction 0.215200 Eh
Thermal correction to Energy 0.229608 Eh
Thermal correction to Enthalpy 0.230552 Eh
Thermal correction to Gibbs Free Energy 0.172793 Eh
Sum of electronic and zero-point Energies -668.232634 Eh
Sum of electronic and thermal Energies -668.218227 Eh
Sum of electronic and thermal Enthalpies -668.217282 Eh
Sum of electronic and thermal Free Energies -668.275042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4777 -0.9461 0.3102 1.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3344 -82.1758 -80.6117 -3.4515 10.0570 0.7345

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