GENERAL INFO

Title: 000256580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26NO5P
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: -1472.14401537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2421 -0.8266 4.8030 5.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9554 -161.3280 -165.6685 9.0867 -14.4817 5.7858

JOB |

Energies

Energy Value Units
SCF Done: -1472.14392545 Eh
Zero-point correction 0.414319 Eh
Thermal correction to Energy 0.442559 Eh
Thermal correction to Enthalpy 0.443503 Eh
Thermal correction to Gibbs Free Energy 0.346967 Eh
Sum of electronic and zero-point Energies -1471.729607 Eh
Sum of electronic and thermal Energies -1471.701367 Eh
Sum of electronic and thermal Enthalpies -1471.700422 Eh
Sum of electronic and thermal Free Energies -1471.796959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1299 2.5242 4.2530 5.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3009 -165.4092 -161.9434 12.7454 6.5407 -5.9530

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