GENERAL INFO

Title: 000142204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -669.654398197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0249 0.0159 -2.6111 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0528 -89.1096 -82.2234 14.4416 4.9125 -1.4277

JOB |

Energies

Energy Value Units
SCF Done: -669.654433361 Eh
Zero-point correction 0.240954 Eh
Thermal correction to Energy 0.254479 Eh
Thermal correction to Enthalpy 0.255423 Eh
Thermal correction to Gibbs Free Energy 0.199551 Eh
Sum of electronic and zero-point Energies -669.413479 Eh
Sum of electronic and thermal Energies -669.399954 Eh
Sum of electronic and thermal Enthalpies -669.399010 Eh
Sum of electronic and thermal Free Energies -669.454882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0338 -0.1422 2.6039 2.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4355 -89.7159 -82.4981 -13.9489 -5.9345 -1.9546

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