GENERAL INFO

Title: 000294839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.303336521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1713 0.7060 0.9570 1.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2183 -64.3366 -62.3956 -1.1857 -3.4304 -0.0713

JOB |

Energies

Energy Value Units
SCF Done: -480.303315068 Eh
Zero-point correction 0.216235 Eh
Thermal correction to Energy 0.227950 Eh
Thermal correction to Enthalpy 0.228894 Eh
Thermal correction to Gibbs Free Energy 0.178552 Eh
Sum of electronic and zero-point Energies -480.087080 Eh
Sum of electronic and thermal Energies -480.075365 Eh
Sum of electronic and thermal Enthalpies -480.074421 Eh
Sum of electronic and thermal Free Energies -480.124763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0994 1.0263 0.6169 1.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6652 -63.6616 -62.4666 -2.8912 -2.9073 0.9111

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