GENERAL INFO

Title: 000265363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3
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: -671.949223125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 -0.9282 -0.5436 1.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5206 -88.7837 -84.8426 -11.4221 8.2732 -1.8323

JOB |

Energies

Energy Value Units
SCF Done: -671.949201731 Eh
Zero-point correction 0.280490 Eh
Thermal correction to Energy 0.296651 Eh
Thermal correction to Enthalpy 0.297595 Eh
Thermal correction to Gibbs Free Energy 0.233693 Eh
Sum of electronic and zero-point Energies -671.668711 Eh
Sum of electronic and thermal Energies -671.652551 Eh
Sum of electronic and thermal Enthalpies -671.651607 Eh
Sum of electronic and thermal Free Energies -671.715509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 0.4600 -0.9708 1.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7133 -84.6392 -88.9808 -9.2787 -10.6938 1.6551

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