GENERAL INFO

Title: 000053988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 1 O 4 P 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1361.65984180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5633 -1.1178 -3.4041 13.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1842 -123.6018 -128.8694 -14.0426 -10.9194 1.9424

JOB |

Energies

Energy Value Units
SCF Done: -1361.65977826 Eh
Zero-point correction 0.459272 Eh
Thermal correction to Energy 0.487714 Eh
Thermal correction to Enthalpy 0.488659 Eh
Thermal correction to Gibbs Free Energy 0.395590 Eh
Sum of electronic and zero-point Energies -1361.200506 Eh
Sum of electronic and thermal Energies -1361.172064 Eh
Sum of electronic and thermal Enthalpies -1361.171120 Eh
Sum of electronic and thermal Free Energies -1361.264188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2632 -0.0039 -2.8533 13.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0960 -126.1493 -129.6283 1.8899 -6.9444 -0.7748

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