GENERAL INFO

Title: 000179908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -555.379234773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3787 -0.9632 1.8064 3.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8185 -67.1827 -65.7635 8.5173 6.2776 0.0458

JOB |

Energies

Energy Value Units
SCF Done: -555.379263912 Eh
Zero-point correction 0.219993 Eh
Thermal correction to Energy 0.233669 Eh
Thermal correction to Enthalpy 0.234613 Eh
Thermal correction to Gibbs Free Energy 0.176005 Eh
Sum of electronic and zero-point Energies -555.159271 Eh
Sum of electronic and thermal Energies -555.145595 Eh
Sum of electronic and thermal Enthalpies -555.144651 Eh
Sum of electronic and thermal Free Energies -555.203259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3729 -0.8898 1.8510 3.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8615 -66.6249 -66.7622 11.0637 2.9774 -0.7340

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