GENERAL INFO

Title: 000106524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84427
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: -555.449792892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9933 -3.6020 -1.1838 6.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9994 -66.5822 -66.8950 -2.9410 10.7092 -1.5635

JOB |

Energies

Energy Value Units
SCF Done: -555.449819739 Eh
Zero-point correction 0.219986 Eh
Thermal correction to Energy 0.233883 Eh
Thermal correction to Enthalpy 0.234827 Eh
Thermal correction to Gibbs Free Energy 0.178079 Eh
Sum of electronic and zero-point Energies -555.229834 Eh
Sum of electronic and thermal Energies -555.215937 Eh
Sum of electronic and thermal Enthalpies -555.214993 Eh
Sum of electronic and thermal Free Energies -555.271741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0816 3.6566 -0.3434 6.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8682 -68.1552 -66.6603 -0.5888 -10.9407 -1.5355

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