GENERAL INFO

Title: 3b_DvTE_init
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479945
Program: Gaussian 16 ES64L-G16RevC.01
Author: Hölter, Niklas
Formula: C25H25NO4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1322.82349363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2953 -0.5321 0.7269 0.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4558 -148.4459 -180.6087 1.4369 -8.5507 0.4335

JOB |

Energies

Energy Value Units
SCF Done: -1322.82349363 Eh
Zero-point correction 0.457759 Eh
Thermal correction to Energy 0.484361 Eh
Thermal correction to Enthalpy 0.485305 Eh
Thermal correction to Gibbs Free Energy 0.401187 Eh
Sum of electronic and zero-point Energies -1322.365735 Eh
Sum of electronic and thermal Energies -1322.339133 Eh
Sum of electronic and thermal Enthalpies -1322.338189 Eh
Sum of electronic and thermal Free Energies -1322.422306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2953 -0.5322 0.7269 0.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4560 -148.4459 -180.6087 1.4369 -8.5507 0.4335

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