GENERAL INFO

Title: 000010165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 5
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: -1244.44182554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1607 -0.2308 0.8052 2.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3137 -145.1213 -159.5546 -13.4588 -6.1538 -5.1752

JOB |

Energies

Energy Value Units
SCF Done: -1244.44183773 Eh
Zero-point correction 0.420655 Eh
Thermal correction to Energy 0.447104 Eh
Thermal correction to Enthalpy 0.448048 Eh
Thermal correction to Gibbs Free Energy 0.364811 Eh
Sum of electronic and zero-point Energies -1244.021182 Eh
Sum of electronic and thermal Energies -1243.994734 Eh
Sum of electronic and thermal Enthalpies -1243.993790 Eh
Sum of electronic and thermal Free Energies -1244.077027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1513 0.2229 0.8338 2.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7828 -146.5874 -158.6995 -13.6218 5.1247 6.1937

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