GENERAL INFO

Title: 000185739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -479.078470547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7031 3.3304 -1.3848 5.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1274 -66.0581 -57.2163 -5.2661 1.5261 4.2619

JOB |

Energies

Energy Value Units
SCF Done: -479.078506801 Eh
Zero-point correction 0.194718 Eh
Thermal correction to Energy 0.205181 Eh
Thermal correction to Enthalpy 0.206126 Eh
Thermal correction to Gibbs Free Energy 0.159079 Eh
Sum of electronic and zero-point Energies -478.883789 Eh
Sum of electronic and thermal Energies -478.873325 Eh
Sum of electronic and thermal Enthalpies -478.872381 Eh
Sum of electronic and thermal Free Energies -478.919428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6764 1.7542 -1.3329 5.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0843 -59.8968 -59.3860 -3.6878 2.1084 4.0735

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