GENERAL INFO

Title: 000170682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -670.802855676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2322 -0.1845 -0.9618 1.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7892 -88.1994 -93.0493 0.9747 -7.4803 -5.3734

JOB |

Energies

Energy Value Units
SCF Done: -670.802833170 Eh
Zero-point correction 0.256270 Eh
Thermal correction to Energy 0.272041 Eh
Thermal correction to Enthalpy 0.272985 Eh
Thermal correction to Gibbs Free Energy 0.213725 Eh
Sum of electronic and zero-point Energies -670.546564 Eh
Sum of electronic and thermal Energies -670.530792 Eh
Sum of electronic and thermal Enthalpies -670.529848 Eh
Sum of electronic and thermal Free Energies -670.589109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2260 -0.3203 0.9271 1.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8008 -89.6582 -91.5085 0.6473 -7.5511 5.5130

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