GENERAL INFO

Title: 000256496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31NO2
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: -870.416223830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4815 -4.6685 2.2148 5.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1307 -139.7573 -118.1805 -8.2112 8.4475 0.5163

JOB |

Energies

Energy Value Units
SCF Done: -870.416146766 Eh
Zero-point correction 0.447544 Eh
Thermal correction to Energy 0.472660 Eh
Thermal correction to Enthalpy 0.473605 Eh
Thermal correction to Gibbs Free Energy 0.390154 Eh
Sum of electronic and zero-point Energies -869.968603 Eh
Sum of electronic and thermal Energies -869.943486 Eh
Sum of electronic and thermal Enthalpies -869.942542 Eh
Sum of electronic and thermal Free Energies -870.025993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9169 1.4510 -4.8082 5.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4208 -129.2644 -130.6953 2.4020 -15.1691 7.2630

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