GENERAL INFO

Title: 000097751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62475
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: -479.037480700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5046 -0.5882 0.7210 1.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4949 -54.4947 -58.7265 -5.5590 2.1309 1.5966

JOB |

Energies

Energy Value Units
SCF Done: -479.037372333 Eh
Zero-point correction 0.196064 Eh
Thermal correction to Energy 0.205909 Eh
Thermal correction to Enthalpy 0.206853 Eh
Thermal correction to Gibbs Free Energy 0.159928 Eh
Sum of electronic and zero-point Energies -478.841308 Eh
Sum of electronic and thermal Energies -478.831464 Eh
Sum of electronic and thermal Enthalpies -478.830520 Eh
Sum of electronic and thermal Free Energies -478.877444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5011 0.4561 0.8126 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5162 -54.0883 -59.1207 -5.0990 -3.1573 -0.8161

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