GENERAL INFO

Title: 000100890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 1
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: -403.942738504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1374 -4.1744 -0.8493 4.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1287 -56.2190 -56.0433 -11.1254 -6.4007 -2.0561

JOB |

Energies

Energy Value Units
SCF Done: -403.942707855 Eh
Zero-point correction 0.187676 Eh
Thermal correction to Energy 0.199041 Eh
Thermal correction to Enthalpy 0.199985 Eh
Thermal correction to Gibbs Free Energy 0.148175 Eh
Sum of electronic and zero-point Energies -403.755032 Eh
Sum of electronic and thermal Energies -403.743667 Eh
Sum of electronic and thermal Enthalpies -403.742723 Eh
Sum of electronic and thermal Free Energies -403.794533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0152 -4.1573 -1.1719 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3918 -58.7900 -54.5078 13.7618 -0.2163 0.4601

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