GENERAL INFO

Title: 000286505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191190
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: -669.654159088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8526 -4.3263 0.9600 5.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9254 -92.1057 -83.9290 -6.8001 5.9436 2.5621

JOB |

Energies

Energy Value Units
SCF Done: -669.654142536 Eh
Zero-point correction 0.239684 Eh
Thermal correction to Energy 0.253813 Eh
Thermal correction to Enthalpy 0.254757 Eh
Thermal correction to Gibbs Free Energy 0.196517 Eh
Sum of electronic and zero-point Energies -669.414459 Eh
Sum of electronic and thermal Energies -669.400330 Eh
Sum of electronic and thermal Enthalpies -669.399386 Eh
Sum of electronic and thermal Free Energies -669.457625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6924 -4.3708 -1.1919 5.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2923 -92.4608 -83.4990 -8.7670 2.0800 -2.1203

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