GENERAL INFO

Title: 000013580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2
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: -480.330297495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 0.6891 1.0475 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4154 -68.5080 -60.7321 8.6114 -5.5101 1.4903

JOB |

Energies

Energy Value Units
SCF Done: -480.330311134 Eh
Zero-point correction 0.216459 Eh
Thermal correction to Energy 0.229169 Eh
Thermal correction to Enthalpy 0.230113 Eh
Thermal correction to Gibbs Free Energy 0.175665 Eh
Sum of electronic and zero-point Energies -480.113852 Eh
Sum of electronic and thermal Energies -480.101143 Eh
Sum of electronic and thermal Enthalpies -480.100198 Eh
Sum of electronic and thermal Free Energies -480.154646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7842 -0.7664 -0.9880 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2930 -68.3901 -61.1205 -8.1475 5.9184 2.1481

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