GENERAL INFO

Title: 000089016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56076
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: -480.333251273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5061 1.0972 -1.4045 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7670 -65.0274 -61.6540 -0.7100 5.4945 1.5026

JOB |

Energies

Energy Value Units
SCF Done: -480.333258821 Eh
Zero-point correction 0.213826 Eh
Thermal correction to Energy 0.226889 Eh
Thermal correction to Enthalpy 0.227833 Eh
Thermal correction to Gibbs Free Energy 0.175152 Eh
Sum of electronic and zero-point Energies -480.119433 Eh
Sum of electronic and thermal Energies -480.106370 Eh
Sum of electronic and thermal Enthalpies -480.105426 Eh
Sum of electronic and thermal Free Energies -480.158107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4437 1.1526 -1.4258 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4618 -65.0990 -61.8680 -0.4088 5.2792 1.6560

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